(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one
Formula:C16H9N3O6
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-3-(4-nitrophenyl)-4-[(3-nitrophenyl)methylidene]-1,2-oxazol-5-one |
| MolecularFormula | C16H9N3O6 |
| Smiles | [O-][N+](c(cc1)ccc1C(/C1=C/c2cccc([N+]([O-])=O)c2)=NOC1=O)=O |
| InChI | InChI=1S/C16H9N3O6/c20-16-14(9-10-2-1-3-13(8-10)19(23)24)15(17-25-16)11-4-6-12(7-5-11)18(21)22/h1-9H |
| InChIK | ZQDVMQSDSFOOPW-UHFFFAOYSA-N |
| TotalMolweight | 339.262 |
| Molweight | 339.262 |
| MonoisotopicMass | 339.049137 |
| CLogP | 1.9475 |
| CLogS | -5.091 |
| H Acceptors | 9 |
| TotalSurfaceArea | 242.29 |
| Relative PSA | 0.3937 |
| PolarSurfaceArea | 130.3 |
| Druglikeness | -6.3599 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.56 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| AcidicOxygens | 2 |
| StereoCon |
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