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 |
---|---|---|---|---|---|---|
100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
100008-90-0 | none | none | none | C12H11N3O3 | 245.237 | -1.9187 |
100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
1000-78-8 | high | low | none | C11H24N2 | 184.326 | -10.254 |
10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
10003-69-7 | none | none | none | C10H14O8S4 | 390.477 | 0.2775 |
100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
100-91-4 | none | none | high | C17H25NO3 | 291.39 | 3.3475 |
100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
1000339-24-1 | none | none | none | C7H4NOF | 137.113 | -7.3916 |
1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
100-82-3 | none | none | none | C7H8NF | 125.146 | -3.4112 |
100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
100-15-2 | none | high | none | C7H8N2O2 | 152.153 | -5.7806 |
100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
100-54-9 | none | none | none | C6H4N2 | 104.112 | -6.0498 |
1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
1000304-40-4 | none | none | none | C11H17NO | 179.262 | 2.2651 |
1000269-71-5 | none | none | high | C12H18N2O2 | 222.287 | -10.925 |
100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
100032-79-9 | none | high | none | C6H6N3O2Br.HCl | 232.037 | -11.653 |