[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,5-dichlorobenzenesulfonate
Formula:C21H14O4Cl2S
Mutagenic:none
Tumorigenic:high
Reproductive Effective:high
[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,5-dichlorobenzenesulfonate is not a drug-like molecule.
| MolName | [4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl] 2,5-dichlorobenzenesulfonate |
| MolecularFormula | C21H14O4Cl2S |
| Smiles | O=C(/C=C/c(cc1)ccc1OS(c(cc(cc1)Cl)c1Cl)(=O)=O)c1ccccc1 |
| InChI | InChI=1S/C21H14Cl2O4S/c22-17-9-12-19(23)21(14-17)28(25,26)27-18-10-6-15(7-11-18)8-13-20(24)16-4-2-1-3-5-16/h1-14H |
| InChIK | XXGSRDUICMHAEF-UHFFFAOYSA-N |
| TotalMolweight | 433.31 |
| Molweight | 433.31 |
| MonoisotopicMass | 431.998984 |
| CLogP | 5.3947 |
| CLogS | -6.086 |
| H Acceptors | 4 |
| TotalSurfaceArea | 306.45 |
| Relative PSA | 0.16845 |
| PolarSurfaceArea | 68.82 |
| Druglikeness | 1.0683 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.60714 |
| Fragments | 1 |
| Non HAtoms | 28 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 6 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 2 |
| Symmetricatoms | 5 |
| StereoCon |
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