N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
Formula:C13H15N4O2Cl
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine is a drug-like molecule.
| MolName | N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine |
| MolecularFormula | C13H15N4O2Cl |
| Smiles | [O-][N+](c(cc(/C=N\NC1=NCCCCC1)cc1)c1Cl)=O |
| InChI | InChI=1S/C13H15ClN4O2/c14-11-6-5-10(8-12(11)18(19)20)9-16-17-13-4-2-1-3-7-15-13/h5-6,8-9H,1-4,7H2,(H,15,17) |
| InChIK | PSTYGYDSRAVWMW-UHFFFAOYSA-N |
| TotalMolweight | 294.741 |
| Molweight | 294.741 |
| MonoisotopicMass | 294.088353 |
| CLogP | 2.109 |
| CLogS | -4.729 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 226.84 |
| Relative PSA | 0.2861 |
| PolarSurfaceArea | 82.57 |
| Druglikeness | -6.7637 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 20 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 6 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine | 2 - N-[(Z)-(4-chloro-3-nitrophenyl)methylideneamino]-3,4,5,6-tetrahydro-2H-azepin-7-amine
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