(4Z)-4-[(4-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
Formula:C16H8N3O6Br
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(4-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one |
| MolecularFormula | C16H8N3O6Br |
| Smiles | [O-][N+](c1cc(C(OC2=O)=N/C2=C\c(cc2)ccc2Br)cc([N+]([O-])=O)c1)=O |
| InChI | InChI=1S/C16H8BrN3O6/c17-11-3-1-9(2-4-11)5-14-16(21)26-15(18-14)10-6-12(19(22)23)8-13(7-10)20(24)25/h1-8H |
| InChIK | LIFFADASIMSJRI-UHFFFAOYSA-N |
| TotalMolweight | 418.159 |
| Molweight | 418.159 |
| MonoisotopicMass | 416.959648 |
| CLogP | 1.4738 |
| CLogS | -5.673 |
| H Acceptors | 9 |
| TotalSurfaceArea | 260.92 |
| Relative PSA | 0.36559 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -5.9596 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.53846 |
| Fragments | 1 |
| Non HAtoms | 26 |
| NonCHAtoms | 10 |
| Electronegative Atoms | 10 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 7 |
| AcidicOxygens | 2 |
| StereoCon |
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1 - (4Z)-4-[(4-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one | 2 - (4Z)-4-[(4-bromophenyl)methylidene]-2-(3,5-dinitrophenyl)-1,3-oxazol-5-one
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