(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
Formula:C14H7N2O5Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one |
| MolecularFormula | C14H7N2O5Br |
| Smiles | [O-][N+](c(cc(/C=C1\N=C(c2ccco2)OC1=O)cc1)c1Br)=O |
| InChI | InChI=1S/C14H7BrN2O5/c15-9-4-3-8(7-11(9)17(19)20)6-10-14(18)22-13(16-10)12-2-1-5-21-12/h1-7H |
| InChIK | HTUAOMKVJOAGAQ-UHFFFAOYSA-N |
| TotalMolweight | 363.123 |
| Molweight | 363.123 |
| MonoisotopicMass | 361.953834 |
| CLogP | 1.5841 |
| CLogS | -4.895 |
| H Acceptors | 7 |
| TotalSurfaceArea | 226.94 |
| Relative PSA | 0.34846 |
| PolarSurfaceArea | 97.62 |
| Druglikeness | -6.1423 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 8 |
| Electronegative Atoms | 8 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one | 2 - (4Z)-4-[(4-bromo-3-nitrophenyl)methylidene]-2-(furan-2-yl)-1,3-oxazol-5-one
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