[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzoate
Formula:C19H17N3O6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzoate is a drug-like molecule.
| MolName | [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzoate |
| MolecularFormula | C19H17N3O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N\OC(c2ccccc2)=O)cc1)=O |
| InChI | InChI=1S/C19H17N3O6/c23-19(13-6-2-1-3-7-13)28-20-17-9-5-4-8-15(17)16-11-10-14(21(24)25)12-18(16)22(26)27/h1-3,6-7,10-12,15H,4-5,8-9H2/b20-17-/t15-/m1/s1 |
| InChIK | DVJYVUAKYRCLAW-JXLCAQNNSA-N |
| TotalMolweight | 383.359 |
| Molweight | 383.359 |
| MonoisotopicMass | 383.111737 |
| CLogP | 3.57 |
| CLogS | -5.786 |
| H Acceptors | 9 |
| TotalSurfaceArea | 285.12 |
| Relative PSA | 0.33456 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -12.397 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53571 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 8 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzoate | 2 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzoate
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