(4Z)-4-benzylidene-3-(4-nitrophenyl)-1,2-oxazol-5-one
Formula:C16H10N2O4
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-benzylidene-3-(4-nitrophenyl)-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-benzylidene-3-(4-nitrophenyl)-1,2-oxazol-5-one |
| MolecularFormula | C16H10N2O4 |
| Smiles | [O-][N+](c(cc1)ccc1C(/C1=C/c2ccccc2)=NOC1=O)=O |
| InChI | InChI=1S/C16H10N2O4/c19-16-14(10-11-4-2-1-3-5-11)15(17-22-16)12-6-8-13(9-7-12)18(20)21/h1-10H |
| InChIK | GKEOIUIUALZWHZ-UHFFFAOYSA-N |
| TotalMolweight | 294.265 |
| Molweight | 294.265 |
| MonoisotopicMass | 294.064058 |
| CLogP | 2.8691 |
| CLogS | -4.631 |
| H Acceptors | 6 |
| TotalSurfaceArea | 218.62 |
| Relative PSA | 0.29718 |
| PolarSurfaceArea | 84.48 |
| Druglikeness | -6.3599 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.59091 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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