[(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzenesulfonate
Formula:C18H17N3O7S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzenesulfonate is a drug-like molecule.
| MolName | [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzenesulfonate |
| MolecularFormula | C18H17N3O7S |
| Smiles | [O-][N+](c1cc([N+]([O-])=O)c(C(CCCC2)/C2=N/OS(c2ccccc2)(=O)=O)cc1)=O |
| InChI | InChI=1S/C18H17N3O7S/c22-20(23)13-10-11-16(18(12-13)21(24)25)15-8-4-5-9-17(15)19-28-29(26,27)14-6-2-1-3-7-14/h1-3,6-7,10-12,15H,4-5,8-9H2/t15-/m1/s1 |
| InChIK | MOGOEBIVIPOJAY-OAHLLOKOSA-N |
| TotalMolweight | 419.413 |
| Molweight | 419.413 |
| MonoisotopicMass | 419.078722 |
| CLogP | 3.7945 |
| CLogS | -4.859 |
| H Acceptors | 10 |
| TotalSurfaceArea | 295.95 |
| Relative PSA | 0.37483 |
| PolarSurfaceArea | 155.75 |
| Druglikeness | -20.504 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.51724 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 11 |
| Electronegative Atoms | 11 |
| StereoCenters | 1 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 9 |
| Symmetricatoms | 3 |
| AcidicOxygens | 2 |
| StereoCon | racemate |
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1 - [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzenesulfonate | 2 - [(E)-[2-(2,4-dinitrophenyl)cyclohexylidene]amino] benzenesulfonate
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