3-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
Formula:C14H10N3O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
3-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline is a drug-like molecule.
| MolName | 3-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline |
| MolecularFormula | C14H10N3O2F3 |
| Smiles | [O-][N+](c1cccc(N/N=C\c2ccc(C(F)(F)F)cc2)c1)=O |
| InChI | InChI=1S/C14H10F3N3O2/c15-14(16,17)11-6-4-10(5-7-11)9-18-19-12-2-1-3-13(8-12)20(21)22/h1-9,19H |
| InChIK | GVOHUMREQHAQIA-UHFFFAOYSA-N |
| TotalMolweight | 309.246 |
| Molweight | 309.246 |
| MonoisotopicMass | 309.072511 |
| CLogP | 4.7676 |
| CLogS | -4.387 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 222.37 |
| Relative PSA | 0.2401 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -10.322 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.63636 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - 3-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline | 2 - 3-nitro-N-[(Z)-[4-(trifluoromethyl)phenyl]methylideneamino]aniline
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