Chemical : 6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one
Casrn : 100008-36-4 |
MolName : 6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one |
MolecularFormula : C17H22O2 |
Smiles : CC(C)(CCCC1C2OCCc3c2cccc3)C1=O |
InChI : InChI=1S/C17H22O2/c1-17(2)10-5-8-14(16(17)18)15-13-7-4-3-6-12(13)9-11-19-15/h3-4,6-7,14-15H,5,8-11H2,1-2H3 |
InChIK : REKADPRINAKOTC-UHFFFAOYSA-N |
CanonicalSyTyLFy : ad9b41ee851feb7e |
TotalMolweight : 258.36 |
Molweight : 258.36 |
MonoisotopicMass : 258.16198 |
CLogP : 3.3397 |
CLogS : -3.363 |
H Acceptors : 2 |
TotalSurfaceArea : 202.74 |
Relative PSA : 0.11364 |
PolarSurfaceArea : 26.3 |
Druglikeness : -5.6379 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.47368 |
Molecula Flexibility : 0.40001 |
Molecular Complexity : 0.80395 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rotatable Bond : 1 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 11 |
Symmetricatoms : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100007-55-4 | none | none | none | C35H39O19 | 763.676 | -1.2907 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100005-12-7 | none | none | low | C11H10NCl | 191.66 | 2.2675 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 100-59-4 | none | none | none | Cl.C6H5Mg | 101.411 | -2.3575 |
2 Click to Load Molecule - 6-(3,4-Dihydro-1H-2-benzopyran-1-yl)-2,2-dimethylcyclohexan-1-one
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
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