(E)-4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one
Formula:C24H20N3OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one is a drug-like molecule.
| MolName | (E)-4-(benzotriazol-1-yl)-6-chloro-1,3-diphenylhex-5-en-1-one |
| MolecularFormula | C24H20N3OCl |
| Smiles | O=C(CC(C(/C=C/Cl)n1nnc2c1cccc2)c1ccccc1)c1ccccc1 |
| InChI | InChI=1S/C24H20ClN3O/c25-16-15-22(28-23-14-8-7-13-21(23)26-27-28)20(18-9-3-1-4-10-18)17-24(29)19-11-5-2-6-12-19/h1-16,20,22H,17H2 |
| InChIK | OGXDUPSXECGRPZ-UHFFFAOYSA-N |
| TotalMolweight | 401.896 |
| Molweight | 401.896 |
| MonoisotopicMass | 401.129489 |
| CLogP | 4.8199 |
| CLogS | -5.394 |
| H Acceptors | 4 |
| TotalSurfaceArea | 312.53 |
| Relative PSA | 0.13391 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -2.4948 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.44828 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 7 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 4 |
| Aromatic Atoms | 21 |
| Sp3Atoms | 3 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | unknown chirality |
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