2-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)aniline
Formula:C16H11N3O2ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)aniline is not a drug-like molecule.
| MolName | 2-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)aniline |
| MolecularFormula | C16H11N3O2ClF3 |
| Smiles | [O-][N+](c1c(/C=C/C=N\Nc(cc(C(F)(F)F)cc2)c2Cl)cccc1)=O |
| InChI | InChI=1S/C16H11ClF3N3O2/c17-13-8-7-12(16(18,19)20)10-14(13)22-21-9-3-5-11-4-1-2-6-15(11)23(24)25/h1-10,22H |
| InChIK | OYSMDQLFYXKKBJ-UHFFFAOYSA-N |
| TotalMolweight | 369.729 |
| Molweight | 369.729 |
| MonoisotopicMass | 369.049188 |
| CLogP | 5.3919 |
| CLogS | -5.415 |
| H Acceptors | 5 |
| H Donors | 1 |
| TotalSurfaceArea | 264.29 |
| Relative PSA | 0.20201 |
| PolarSurfaceArea | 70.21 |
| Druglikeness | -10.229 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro; imine/hydrazone of aldehyde |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| 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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1 - 2-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)aniline | 2 - 2-chloro-N-[(Z)-[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]-5-(trifluoromethyl)aniline
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