[3-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
Formula:C22H13NO5Cl2S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
[3-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate is a drug-like molecule.
| MolName | [3-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate |
| MolecularFormula | C22H13NO5Cl2S |
| Smiles | O=C1OC(c(cc2)ccc2Cl)=N/C1=C/c1cccc(OS(c(cc2)ccc2Cl)(=O)=O)c1 |
| InChI | InChI=1S/C22H13Cl2NO5S/c23-16-6-4-15(5-7-16)21-25-20(22(26)29-21)13-14-2-1-3-18(12-14)30-31(27,28)19-10-8-17(24)9-11-19/h1-13H |
| InChIK | DOFINHFTYOCABE-UHFFFAOYSA-N |
| TotalMolweight | 474.319 |
| Molweight | 474.319 |
| MonoisotopicMass | 472.989148 |
| CLogP | 4.6827 |
| CLogS | -6.165 |
| H Acceptors | 6 |
| TotalSurfaceArea | 324.13 |
| Relative PSA | 0.22562 |
| PolarSurfaceArea | 90.41 |
| Druglikeness | 3.3025 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.6129 |
| Fragments | 1 |
| Non HAtoms | 31 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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1 - [3-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate | 2 - [3-[(E)-[2-(4-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 4-chlorobenzenesulfonate
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