(4E)-4-[(3-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
Formula:C18H11N2O4Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4E)-4-[(3-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4E)-4-[(3-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one |
| MolecularFormula | C18H11N2O4Br |
| Smiles | [O-][N+](c1ccc(/C=C/C(OC2=O)=N/C2=C/c2cccc(Br)c2)cc1)=O |
| InChI | InChI=1S/C18H11BrN2O4/c19-14-3-1-2-13(10-14)11-16-18(22)25-17(20-16)9-6-12-4-7-15(8-5-12)21(23)24/h1-11H |
| InChIK | NBFWNSPLKPDMAD-UHFFFAOYSA-N |
| TotalMolweight | 399.199 |
| Molweight | 399.199 |
| MonoisotopicMass | 397.990219 |
| CLogP | 2.7499 |
| CLogS | -5.583 |
| H Acceptors | 6 |
| TotalSurfaceArea | 263.75 |
| Relative PSA | 0.24633 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -5.8881 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4E)-4-[(3-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one | 2 - (4E)-4-[(3-bromophenyl)methylidene]-2-[(E)-2-(4-nitrophenyl)ethenyl]-1,3-oxazol-5-one
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