[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenyl] benzenesulfonate
Formula:C21H14N2O5S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenyl] benzenesulfonate |
| MolecularFormula | C21H14N2O5S |
| Smiles | N#C/C(/c(cc1)ccc1[N+]([O-])=O)=C\c(cc1)ccc1OS(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C21H14N2O5S/c22-15-18(17-8-10-19(11-9-17)23(24)25)14-16-6-12-20(13-7-16)28-29(26,27)21-4-2-1-3-5-21/h1-14H |
| InChIK | QILVDHMOLXUTIO-UHFFFAOYSA-N |
| TotalMolweight | 406.417 |
| Molweight | 406.417 |
| MonoisotopicMass | 406.062343 |
| CLogP | 3.2899 |
| CLogS | -4.863 |
| H Acceptors | 7 |
| TotalSurfaceArea | 301.45 |
| Relative PSA | 0.27388 |
| PolarSurfaceArea | 121.36 |
| Druglikeness | -19.187 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.62069 |
| Fragments | 1 |
| Non HAtoms | 29 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 1 |
| StereoCon |
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