2-(benzotriazol-2-yl)-2-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one
Formula:C21H21N3O
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-(benzotriazol-2-yl)-2-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one is not a drug-like molecule.
| MolName | 2-(benzotriazol-2-yl)-2-[(E)-3-phenylprop-2-enyl]cyclohexan-1-one |
| MolecularFormula | C21H21N3O |
| Smiles | O=C(CCCC1)C1(C/C=C/c1ccccc1)n1nc(cccc2)c2n1 |
| InChI | InChI=1S/C21H21N3O/c25-20-14-6-7-15-21(20,16-8-11-17-9-2-1-3-10-17)24-22-18-12-4-5-13-19(18)23-24/h1-5,8-13H,6-7,14-16H2/t21-/m1/s1 |
| InChIK | IQEYIOLAVACVOR-OAQYLSRUSA-N |
| TotalMolweight | 331.418 |
| Molweight | 331.418 |
| MonoisotopicMass | 331.168462 |
| CLogP | 5.3708 |
| CLogS | -4.152 |
| H Acceptors | 4 |
| TotalSurfaceArea | 264.3 |
| Relative PSA | 0.15834 |
| PolarSurfaceArea | 47.78 |
| Druglikeness | -6.212 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | low |
| Nasty Functions | |
| Shape Index | 0.52 |
| 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 | 6 |
| Symmetricatoms | 6 |
| Aromatic Nitrogens | 3 |
| StereoCon | racemate |
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