(Z)-N-(azepan-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine
Formula:C13H16N3O2Cl
Mutagenic:high
Tumorigenic:low
Reproductive Effective:none
(Z)-N-(azepan-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine is a drug-like molecule.
| MolName | (Z)-N-(azepan-1-yl)-1-(4-chloro-3-nitrophenyl)methanimine |
| MolecularFormula | C13H16N3O2Cl |
| Smiles | [O-][N+](c(cc(/C=N\N1CCCCCC1)cc1)c1Cl)=O |
| InChI | InChI=1S/C13H16ClN3O2/c14-12-6-5-11(9-13(12)17(18)19)10-15-16-7-3-1-2-4-8-16/h5-6,9-10H,1-4,7-8H2 |
| InChIK | RSUACCCXPXYDJT-UHFFFAOYSA-N |
| TotalMolweight | 281.742 |
| Molweight | 281.742 |
| MonoisotopicMass | 281.093104 |
| CLogP | 2.6819 |
| CLogS | -4.186 |
| H Acceptors | 5 |
| TotalSurfaceArea | 216.47 |
| Relative PSA | 0.2101 |
| PolarSurfaceArea | 61.42 |
| Druglikeness | -5.3094 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57895 |
| Fragments | 1 |
| Non HAtoms | 19 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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