Chemical : 4-Chloro-3-methyl-3,7b-dihydro-2aH-cyclobuta[b]indole
Casrn : 100005-12-7 |
MolName : 4-Chloro-3-methyl-3,7b-dihydro-2aH-cyclobuta[b]indole |
MolecularFormula : C11H10NCl |
Smiles : CN(C1C=CC1c1ccc2)c1c2Cl |
InChI : InChI=1S/C11H10ClN/c1-13-10-6-5-7(10)8-3-2-4-9(12)11(8)13/h2-7,10H,1H3 |
InChIK : XRCKBDDDEHMQRB-UHFFFAOYSA-N |
CanonicalSyTyLFy : e63b8a637b184ed1 |
TotalMolweight : 191.66 |
Molweight : 191.66 |
MonoisotopicMass : 191.050176 |
CLogP : 2.7345 |
CLogS : -3.341 |
H Acceptors : 1 |
TotalSurfaceArea : 135.74 |
Relative PSA : 0.026153 |
PolarSurfaceArea : 3.24 |
Druglikeness : 2.2675 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : low |
Nasty Functions : |
Shape Index : 0.46154 |
Molecular Complexity : 0.82757 |
Fragments : 1 |
Non HAtoms : 13 |
NonCHAtoms : 2 |
Electronegative Atoms : 2 |
StereoCenters : 2 |
Rings Closures : 3 |
Small Rings : 4 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 4 |
Amines : 1 |
Aromatic Amines : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 1000-82-4 | low | high | high | C2H6N2O2 | 90.0816 | 0.41759 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100-48-1 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000152-84-0 | none | none | none | C6H2NBr2F3 | 304.891 | -10.75 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 1000068-65-4 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100016-58-8 | none | high | none | C19H19NO5 | 341.362 | 1.8385 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-44-7 | high | high | none | C7H7Cl | 126.586 | -2.365 |
| 100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000284-53-6 | none | none | high | C18H36O2 | 284.482 | -15.583 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |