(4Z)-4-[(4-bromophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one
Formula:C16H9N2O4Br
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-bromophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(4-bromophenyl)methylidene]-3-(3-nitrophenyl)-1,2-oxazol-5-one |
| MolecularFormula | C16H9N2O4Br |
| Smiles | [O-][N+](c1cccc(C(/C2=C/c(cc3)ccc3Br)=NOC2=O)c1)=O |
| InChI | InChI=1S/C16H9BrN2O4/c17-12-6-4-10(5-7-12)8-14-15(18-23-16(14)20)11-2-1-3-13(9-11)19(21)22/h1-9H |
| InChIK | CTYMGIIVTXAPLC-UHFFFAOYSA-N |
| TotalMolweight | 373.161 |
| Molweight | 373.161 |
| MonoisotopicMass | 371.974569 |
| CLogP | 3.5943 |
| CLogS | -5.465 |
| H Acceptors | 6 |
| TotalSurfaceArea | 237.25 |
| Relative PSA | 0.27385 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -8.1499 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56522 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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