N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(trifluoromethyl)aniline
Formula:C18H12N3O3F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-2-(trifluoromethyl)aniline |
| MolecularFormula | C18H12N3O3F3 |
| Smiles | [O-][N+](c(cc1)ccc1-c1ccc(/C=N\Nc2c(C(F)(F)F)cccc2)o1)=O |
| InChI | InChI=1S/C18H12F3N3O3/c19-18(20,21)15-3-1-2-4-16(15)23-22-11-14-9-10-17(27-14)12-5-7-13(8-6-12)24(25)26/h1-11,23H |
| InChIK | KHXMLUYSZHRGFM-UHFFFAOYSA-N |
| TotalMolweight | 375.305 |
| Molweight | 375.305 |
| MonoisotopicMass | 375.083076 |
| CLogP | 5.7065 |
| CLogS | -5.847 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 271.82 |
| Relative PSA | 0.24833 |
| PolarSurfaceArea | 83.35 |
| Druglikeness | -7.9651 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.59259 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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