N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(trifluoromethyl)aniline
Formula:C12H8N3O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(Z)-(5-nitrofuran-2-yl)methylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C12H8N3O3F3 |
| Smiles | [O-][N+](c1ccc(/C=N\Nc2ccc(C(F)(F)F)cc2)o1)=O |
| InChI | InChI=1S/C12H8F3N3O3/c13-12(14,15)8-1-3-9(4-2-8)17-16-7-10-5-6-11(21-10)18(19)20/h1-7,17H |
| InChIK | VVJQFYWDALPKFA-UHFFFAOYSA-N |
| TotalMolweight | 299.208 |
| Molweight | 299.208 |
| MonoisotopicMass | 299.051776 |
| CLogP | 4.3077 |
| CLogS | -4.594 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 212.06 |
| Relative PSA | 0.31831 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -6.2073 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.66667 |
| 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 | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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