[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3-(trifluoromethyl)benzoate
Formula:C20H16N3O6F3
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3-(trifluoromethyl)benzoate is a drug-like molecule.
| MolName | [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3-(trifluoromethyl)benzoate |
| MolecularFormula | C20H16N3O6F3 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N\OC(c2cccc(C(F)(F)F)c2)=O)cc1)=O |
| InChI | InChI=1S/C20H16F3N3O6/c21-20(22,23)13-5-3-4-12(10-13)19(27)32-24-17-7-2-1-6-15(17)16-9-8-14(25(28)29)11-18(16)26(30)31/h3-5,8-11,15H,1-2,6-7H2/t15-/m1/s1 |
| InChIK | PQLAQZXQHUXZEI-OAHLLOKOSA-N |
| TotalMolweight | 451.356 |
| Molweight | 451.356 |
| MonoisotopicMass | 451.099121 |
| CLogP | 4.4183 |
| CLogS | -6.564 |
| H Acceptors | 9 |
| TotalSurfaceArea | 314.58 |
| Relative PSA | 0.30323 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -19.587 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 32 |
| NonCHAtoms | 12 |
| Electronegative Atoms | 12 |
| StereoCenters | 1 |
| Rotatable Bond | 7 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3-(trifluoromethyl)benzoate | 2 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] 3-(trifluoromethyl)benzoate
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