[4-[(E)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate
Formula:C22H14NO5BrS
Mutagenic:none
Tumorigenic:high
Reproductive Effective:none
[4-[(E)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate is a drug-like molecule.
| MolName | [4-[(E)-[2-(3-bromophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzenesulfonate |
| MolecularFormula | C22H14NO5BrS |
| Smiles | O=C1OC(c2cccc(Br)c2)=N/C1=C/c(cc1)ccc1OS(c1ccccc1)(=O)=O |
| InChI | InChI=1S/C22H14BrNO5S/c23-17-6-4-5-16(14-17)21-24-20(22(25)28-21)13-15-9-11-18(12-10-15)29-30(26,27)19-7-2-1-3-8-19/h1-14H |
| InChIK | DCOWVGUYOQKPIK-UHFFFAOYSA-N |
| TotalMolweight | 484.325 |
| Molweight | 484.325 |
| MonoisotopicMass | 482.977605 |
| CLogP | 4.1959 |
| CLogS | -5.527 |
| H Acceptors | 6 |
| TotalSurfaceArea | 311.92 |
| Relative PSA | 0.23445 |
| PolarSurfaceArea | 90.41 |
| Druglikeness | -6.7597 |
| Mutagenic | none |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.6 |
| Fragments | 1 |
| Non HAtoms | 30 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 5 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 18 |
| Sp3Atoms | 3 |
| Symmetricatoms | 5 |
| StereoCon |
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