2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]-4-(trifluoromethyl)aniline
Formula:C12H8N3O2F3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-thiophen-2-ylmethylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C12H8N3O2F3S |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1cccs1)=O |
| InChI | InChI=1S/C12H8F3N3O2S/c13-12(14,15)8-3-4-10(11(6-8)18(19)20)17-16-7-9-2-1-5-21-9/h1-7,17H |
| InChIK | PNWWCNFSTOSSPP-UHFFFAOYSA-N |
| TotalMolweight | 315.275 |
| Molweight | 315.275 |
| MonoisotopicMass | 315.028931 |
| CLogP | 4.6342 |
| CLogS | -4.397 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 218.31 |
| Relative PSA | 0.33782 |
| PolarSurfaceArea | 98.45 |
| Druglikeness | -8.3255 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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