4-[(Z)-azepan-1-yliminomethyl]benzonitrile
Formula:C14H17N3
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
4-[(Z)-azepan-1-yliminomethyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(Z)-azepan-1-yliminomethyl]benzonitrile |
| MolecularFormula | C14H17N3 |
| Smiles | N#Cc1ccc(/C=N\N2CCCCCC2)cc1 |
| InChI | InChI=1S/C14H17N3/c15-11-13-5-7-14(8-6-13)12-16-17-9-3-1-2-4-10-17/h5-8,12H,1-4,9-10H2 |
| InChIK | KGCFDNUCBDFXLQ-UHFFFAOYSA-N |
| TotalMolweight | 227.31 |
| Molweight | 227.31 |
| MonoisotopicMass | 227.142247 |
| CLogP | 2.8331 |
| CLogS | -3.763 |
| H Acceptors | 3 |
| TotalSurfaceArea | 199.09 |
| Relative PSA | 0.14375 |
| PolarSurfaceArea | 39.39 |
| Druglikeness | -4.2249 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | imine/hydrazone of aldehyde |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 2 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 7 |
| Symmetricatoms | 5 |
| StereoCon |
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