(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-(4-bromophenyl)-1,2-oxazol-5-one
Formula:C17H10NO4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:high
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-(4-bromophenyl)-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-(4-bromophenyl)-1,2-oxazol-5-one |
| MolecularFormula | C17H10NO4Br |
| Smiles | O=C(/C1=C\c(cc2)cc3c2OCO3)ON=C1c(cc1)ccc1Br |
| InChI | InChI=1S/C17H10BrNO4/c18-12-4-2-11(3-5-12)16-13(17(20)23-19-16)7-10-1-6-14-15(8-10)22-9-21-14/h1-8H,9H2 |
| InChIK | JEBVEWIZLLHQIY-UHFFFAOYSA-N |
| TotalMolweight | 372.173 |
| Molweight | 372.173 |
| MonoisotopicMass | 370.97932 |
| CLogP | 4.6273 |
| CLogS | -5.716 |
| H Acceptors | 5 |
| TotalSurfaceArea | 233.84 |
| Relative PSA | 0.23328 |
| PolarSurfaceArea | 57.12 |
| Druglikeness | -3.1126 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 4 |
| Small Rings | 4 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-(4-bromophenyl)-1,2-oxazol-5-one | 2 - (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-3-(4-bromophenyl)-1,2-oxazol-5-one
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