(Z)-N-(azepan-1-yl)-1-(3-nitrophenyl)methanimine
Formula:C13H17N3O2
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(Z)-N-(azepan-1-yl)-1-(3-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-(azepan-1-yl)-1-(3-nitrophenyl)methanimine |
| MolecularFormula | C13H17N3O2 |
| Smiles | [O-][N+](c1cc(/C=N\N2CCCCCC2)ccc1)=O |
| InChI | InChI=1S/C13H17N3O2/c17-16(18)13-7-5-6-12(10-13)11-14-15-8-3-1-2-4-9-15/h5-7,10-11H,1-4,8-9H2 |
| InChIK | ZFNRWEDVQYPVDY-UHFFFAOYSA-N |
| TotalMolweight | 247.297 |
| Molweight | 247.297 |
| MonoisotopicMass | 247.132077 |
| CLogP | 2.0759 |
| CLogS | -3.45 |
| H Acceptors | 5 |
| TotalSurfaceArea | 201.05 |
| Relative PSA | 0.22621 |
| PolarSurfaceArea | 61.42 |
| Druglikeness | -5.3166 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.61111 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 8 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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