2-nitro-N-[(Z)-quinolin-6-ylmethylideneamino]-4-(trifluoromethyl)aniline
Formula:C17H11N4O2F3
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
2-nitro-N-[(Z)-quinolin-6-ylmethylideneamino]-4-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | 2-nitro-N-[(Z)-quinolin-6-ylmethylideneamino]-4-(trifluoromethyl)aniline |
| MolecularFormula | C17H11N4O2F3 |
| Smiles | [O-][N+](c(cc(C(F)(F)F)cc1)c1N/N=C\c1cc2cccnc2cc1)=O |
| InChI | InChI=1S/C17H11F3N4O2/c18-17(19,20)13-4-6-15(16(9-13)24(25)26)23-22-10-11-3-5-14-12(8-11)2-1-7-21-14/h1-10,23H |
| InChIK | GYRMUYQQJDZIMR-UHFFFAOYSA-N |
| TotalMolweight | 360.294 |
| Molweight | 360.294 |
| MonoisotopicMass | 360.08341 |
| CLogP | 5.0836 |
| CLogS | -5.093 |
| H Acceptors | 6 |
| H Donors | 1 |
| TotalSurfaceArea | 255.73 |
| Relative PSA | 0.25167 |
| PolarSurfaceArea | 83.1 |
| Druglikeness | -10.322 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.57692 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 16 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| Aromatic Nitrogens | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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