3-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine
Formula:C13H9N4O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-[3-(trifluoromethyl)phenyl]methylideneamino]pyridin-2-amine |
| MolecularFormula | C13H9N4O2F3 |
| Smiles | [O-][N+](c1cccnc1N/N=C\c1cccc(C(F)(F)F)c1)=O |
| InChI | InChI=1S/C13H9F3N4O2/c14-13(15,16)10-4-1-3-9(7-10)8-18-19-12-11(20(21)22)5-2-6-17-12/h1-8H,(H,17,19) |
| InChIK | ZYIIVTOZBTVTST-UHFFFAOYSA-N |
| TotalMolweight | 310.234 |
| Molweight | 310.234 |
| MonoisotopicMass | 310.06776 |
| CLogP | 4.1181 |
| CLogS | -4.117 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 221.13 |
| Relative PSA | 0.29105 |
| PolarSurfaceArea | 83.1 |
| Druglikeness | -10.322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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