(4Z)-4-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-1,2-oxazol-5-one
Formula:C14H8N2O4S
Mutagenic:high
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-1,2-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(5-nitrothiophen-2-yl)methylidene]-3-phenyl-1,2-oxazol-5-one |
| MolecularFormula | C14H8N2O4S |
| Smiles | [O-][N+](c1ccc(/C=C(/C(c2ccccc2)=NO2)\C2=O)s1)=O |
| InChI | InChI=1S/C14H8N2O4S/c17-14-11(8-10-6-7-12(21-10)16(18)19)13(15-20-14)9-4-2-1-3-5-9/h1-8H |
| InChIK | AIHQQTLRZLEWNT-UHFFFAOYSA-N |
| TotalMolweight | 300.294 |
| Molweight | 300.294 |
| MonoisotopicMass | 300.020478 |
| CLogP | 2.9253 |
| CLogS | -4.791 |
| H Acceptors | 6 |
| TotalSurfaceArea | 214.56 |
| Relative PSA | 0.3977 |
| PolarSurfaceArea | 112.72 |
| Druglikeness | -5.1625 |
| Mutagenic | high |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB; aromatic nitro |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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