1-[(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-enyl]cyclohexan-1-ol
Formula:C21H23N3O
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
1-[(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-enyl]cyclohexan-1-ol is a drug-like molecule.
| MolName | 1-[(E)-1-(benzotriazol-1-yl)-3-phenylprop-2-enyl]cyclohexan-1-ol |
| MolecularFormula | C21H23N3O |
| Smiles | OC1(CCCCC1)C(/C=C/c1ccccc1)n1nnc2c1cccc2 |
| InChI | InChI=1S/C21H23N3O/c25-21(15-7-2-8-16-21)20(14-13-17-9-3-1-4-10-17)24-19-12-6-5-11-18(19)22-23-24/h1,3-6,9-14,20,25H,2,7-8,15-16H2/t20-/m1/s1 |
| InChIK | QNWZODAZAAUZCT-HXUWFJFHSA-N |
| TotalMolweight | 333.434 |
| Molweight | 333.434 |
| MonoisotopicMass | 333.184112 |
| CLogP | 3.844 |
| CLogS | -4.104 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 265.4 |
| Relative PSA | 0.15791 |
| PolarSurfaceArea | 50.94 |
| Druglikeness | -6.0538 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.48 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| StereoCenters | 1 |
| Rotatable Bond | 4 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| Sp3Atoms | 8 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
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