(E)-2-(benzotriazol-1-yl)-4-chloro-1-phenylbut-3-en-1-ol
Formula:C16H14N3OCl
Mutagenic:high
Tumorigenic:high
Reproductive Effective:high
(E)-2-(benzotriazol-1-yl)-4-chloro-1-phenylbut-3-en-1-ol is a drug-like molecule.
| MolName | (E)-2-(benzotriazol-1-yl)-4-chloro-1-phenylbut-3-en-1-ol |
| MolecularFormula | C16H14N3OCl |
| Smiles | OC(C(/C=C/Cl)n1nnc2c1cccc2)c1ccccc1 |
| InChI | InChI=1S/C16H14ClN3O/c17-11-10-15(16(21)12-6-2-1-3-7-12)20-14-9-5-4-8-13(14)18-19-20/h1-11,15-16,21H |
| InChIK | MUQYJJCEJNXBAJ-UHFFFAOYSA-N |
| TotalMolweight | 299.76 |
| Molweight | 299.76 |
| MonoisotopicMass | 299.082539 |
| CLogP | 2.3143 |
| CLogS | -2.892 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 227.61 |
| Relative PSA | 0.18413 |
| PolarSurfaceArea | 50.94 |
| Druglikeness | -2.6254 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.52381 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| StereoCenters | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 3 |
| StereoCon | unknown chirality |
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