[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclohexanecarboxylate
Formula:C19H23N3O6
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclohexanecarboxylate is a drug-like molecule.
| MolName | [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclohexanecarboxylate |
| MolecularFormula | C19H23N3O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N\OC(C2CCCCC2)=O)cc1)=O |
| InChI | InChI=1S/C19H23N3O6/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/h10-13,15H,1-9H2/b20-17-/t15-/m1/s1 |
| InChIK | MDQCKTQMMULLAQ-JXLCAQNNSA-N |
| TotalMolweight | 389.407 |
| Molweight | 389.407 |
| MonoisotopicMass | 389.158687 |
| CLogP | 3.4703 |
| CLogS | -5.942 |
| H Acceptors | 9 |
| TotalSurfaceArea | 293.16 |
| Relative PSA | 0.32539 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -11.35 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| 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 | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 14 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclohexanecarboxylate | 2 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclohexanecarboxylate
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