N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline
Formula:C16H12N3O2F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline is a drug-like molecule.
| MolName | N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-2-(trifluoromethyl)aniline |
| MolecularFormula | C16H12N3O2F3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\Nc2c(C(F)(F)F)cccc2)cccc1)=O |
| InChI | InChI=1S/C16H12F3N3O2/c17-16(18,19)13-8-2-3-9-14(13)21-20-11-5-7-12-6-1-4-10-15(12)22(23)24/h1-11,21H |
| InChIK | FICPOMRDWDHGEC-UHFFFAOYSA-N |
| TotalMolweight | 335.284 |
| Molweight | 335.284 |
| MonoisotopicMass | 335.088161 |
| CLogP | 4.7859 |
| CLogS | -4.679 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 248.87 |
| Relative PSA | 0.21453 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -10.275 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.54167 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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