2-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
Formula:C14H9N4O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C14H9N4O4F3 |
| Smiles | [O-][N+](c1cccc(/C=N\Nc(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C14H9F3N4O4/c15-14(16,17)10-4-5-12(13(7-10)21(24)25)19-18-8-9-2-1-3-11(6-9)20(22)23/h1-8,19H |
| InChIK | NJODJTOSZVDVHA-UHFFFAOYSA-N |
| TotalMolweight | 354.243 |
| Molweight | 354.243 |
| MonoisotopicMass | 354.05759 |
| CLogP | 3.846 |
| CLogS | -4.847 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 246.04 |
| Relative PSA | 0.34064 |
| PolarSurfaceArea | 116.03 |
| Druglikeness | -10.322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - 2-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline | 2 - 2-nitro-N-[(Z)-(3-nitrophenyl)methylideneamino]-4-(trifluoromethyl)aniline
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