[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclopentanecarboxylate
Formula:C18H21N3O6
Mutagenic:high
Tumorigenic:low
Reproductive Effective:low
[(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclopentanecarboxylate is a drug-like molecule.
| MolName | [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclopentanecarboxylate |
| MolecularFormula | C18H21N3O6 |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N\OC(C2CCCC2)=O)cc1)=O |
| InChI | InChI=1S/C18H21N3O6/c22-18(12-5-1-2-6-12)27-19-16-8-4-3-7-14(16)15-10-9-13(20(23)24)11-17(15)21(25)26/h9-12,14H,1-8H2/b19-16-/t14-/m1/s1 |
| InChIK | BFVJYQBVPVWJDQ-DZTQIWHNSA-N |
| TotalMolweight | 375.38 |
| Molweight | 375.38 |
| MonoisotopicMass | 375.143037 |
| CLogP | 3.1283 |
| CLogS | -5.672 |
| H Acceptors | 9 |
| TotalSurfaceArea | 279.4 |
| Relative PSA | 0.34141 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -11.503 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | low |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51852 |
| Fragments | 1 |
| Non HAtoms | 27 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 13 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclopentanecarboxylate | 2 - [(Z)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] cyclopentanecarboxylate
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