3,5-dichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-4-amine
Formula:C12H8N4O2Cl2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3,5-dichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-4-amine is a drug-like molecule.
| MolName | 3,5-dichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-4-amine |
| MolecularFormula | C12H8N4O2Cl2 |
| Smiles | [O-][N+](c1cccc(/C=N\Nc(c(Cl)cnc2)c2Cl)c1)=O |
| InChI | InChI=1S/C12H8Cl2N4O2/c13-10-6-15-7-11(14)12(10)17-16-5-8-2-1-3-9(4-8)18(19)20/h1-7H,(H,15,17) |
| InChIK | KCZZIYCUTXJROW-UHFFFAOYSA-N |
| TotalMolweight | 311.128 |
| Molweight | 311.128 |
| MonoisotopicMass | 310.00243 |
| CLogP | 3.96 |
| CLogS | -4.286 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 222.51 |
| Relative PSA | 0.28925 |
| PolarSurfaceArea | 83.1 |
| Druglikeness | -3.1042 |
| 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 | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 4 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3,5-dichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-4-amine | 2 - 3,5-dichloro-N-[(Z)-(3-nitrophenyl)methylideneamino]pyridin-4-amine
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