2,6-dinitro-N-[(Z)-pyridin-2-ylmethylideneamino]-4-(trifluoromethyl)aniline
Formula:C13H8N5O4F3
Mutagenic:low
Tumorigenic:none
Reproductive Effective:none
2,6-dinitro-N-[(Z)-pyridin-2-ylmethylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | 2,6-dinitro-N-[(Z)-pyridin-2-ylmethylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C13H8N5O4F3 |
| Smiles | [O-][N+](c1cc(C(F)(F)F)cc([N+]([O-])=O)c1N/N=C\c1ncccc1)=O |
| InChI | InChI=1S/C13H8F3N5O4/c14-13(15,16)8-5-10(20(22)23)12(11(6-8)21(24)25)19-18-7-9-3-1-2-4-17-9/h1-7,19H |
| InChIK | AVLXVKBYTVYQSK-UHFFFAOYSA-N |
| TotalMolweight | 355.232 |
| Molweight | 355.232 |
| MonoisotopicMass | 355.052839 |
| CLogP | 2.8991 |
| CLogS | -4.076 |
| H Acceptors | 9 |
| H Donors | 1 |
| TotalSurfaceArea | 244.8 |
| Relative PSA | 0.38717 |
| PolarSurfaceArea | 128.92 |
| Druglikeness | -10.322 |
| Mutagenic | low |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.52 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 7 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 2 |
| StereoCon |
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