2-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)aniline
Formula:C12H7N4O4F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-(5-nitrothiophen-2-yl)methylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C12H7N4O4F3S |
| Smiles | [O-][N+](c1ccc(/C=N\Nc(ccc(C(F)(F)F)c2)c2[N+]([O-])=O)s1)=O |
| InChI | InChI=1S/C12H7F3N4O4S/c13-12(14,15)7-1-3-9(10(5-7)18(20)21)17-16-6-8-2-4-11(24-8)19(22)23/h1-6,17H |
| InChIK | OLIZPAAEZJMPDF-UHFFFAOYSA-N |
| TotalMolweight | 360.272 |
| Molweight | 360.272 |
| MonoisotopicMass | 360.01401 |
| CLogP | 3.9022 |
| CLogS | -5.007 |
| H Acceptors | 8 |
| H Donors | 1 |
| TotalSurfaceArea | 241.98 |
| Relative PSA | 0.43049 |
| PolarSurfaceArea | 144.27 |
| Druglikeness | -8.823 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.58333 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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