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 |
|---|---|---|---|---|---|---|
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 1000068-26-7 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000339-36-5 | none | none | none | C16H19NO3S | 305.397 | -3.4866 |
| 100-64-1 | high | high | none | C6H11NO | 113.159 | -6.4182 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10001-13-5 | none | none | high | C12H22N2O | 210.32 | 3.9217 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 100016-73-7 | high | high | high | C6H5OCl.C10H16O.CH2O | 152.236 | -3.7075 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100019-40-7 | none | none | none | C14H15NO3 | 245.277 | -1.947 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 100004-80-6 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-71-0 | none | none | none | C7H9N | 107.155 | -2.2725 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 100003-85-8 | high | high | none | C13H8N2OCl2S | 311.192 | 1.0858 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000-69-7 | high | none | low | C7H18SSn | 252.996 | -9.6969 |