3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
Formula:C13H8N4O2ClF3
Mutagenic:none
Tumorigenic:high
Reproductive Effective:low
3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine is a drug-like molecule.
| MolName | 3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine |
| MolecularFormula | C13H8N4O2ClF3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(ncc(C(F)(F)F)c2)c2Cl)cc1)=O |
| InChI | InChI=1S/C13H8ClF3N4O2/c14-11-5-9(13(15,16)17)7-18-12(11)20-19-6-8-1-3-10(4-2-8)21(22)23/h1-7H,(H,18,20) |
| InChIK | KKUDVTQJYAIUTI-UHFFFAOYSA-N |
| TotalMolweight | 344.68 |
| Molweight | 344.68 |
| MonoisotopicMass | 344.028787 |
| CLogP | 4.5537 |
| CLogS | -4.853 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 236.55 |
| Relative PSA | 0.27208 |
| PolarSurfaceArea | 83.1 |
| Druglikeness | -10.294 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | low |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.65217 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| Aromatic Nitrogens | 1 |
| BasicNitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine | 2 - 3-chloro-N-[(Z)-(4-nitrophenyl)methylideneamino]-5-(trifluoromethyl)pyridin-2-amine
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