(4Z)-3-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,2-oxazol-5-one
Formula:C16H8NO2BrCl2
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-3-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,2-oxazol-5-one is not a drug-like molecule.
| MolName | (4Z)-3-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,2-oxazol-5-one |
| MolecularFormula | C16H8NO2BrCl2 |
| Smiles | O=C(/C1=C\c(ccc(Cl)c2)c2Cl)ON=C1c(cc1)ccc1Br |
| InChI | InChI=1S/C16H8BrCl2NO2/c17-11-4-1-9(2-5-11)15-13(16(21)22-20-15)7-10-3-6-12(18)8-14(10)19/h1-8H |
| InChIK | BHQPWWHSFIFUPU-UHFFFAOYSA-N |
| TotalMolweight | 397.055 |
| Molweight | 397.055 |
| MonoisotopicMass | 394.911544 |
| CLogP | 5.7279 |
| CLogS | -6.477 |
| H Acceptors | 3 |
| TotalSurfaceArea | 244.42 |
| Relative PSA | 0.14136 |
| PolarSurfaceArea | 38.66 |
| Druglikeness | -3.0308 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 2 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 1 |
| Symmetricatoms | 2 |
| StereoCon |
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1 - (4Z)-3-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,2-oxazol-5-one | 2 - (4Z)-3-(4-bromophenyl)-4-[(2,4-dichlorophenyl)methylidene]-1,2-oxazol-5-one
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