(4Z)-4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one
Formula:C14H8N2O4S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(4Z)-4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one is a drug-like molecule.
| MolName | (4Z)-4-[(4-nitrophenyl)methylidene]-2-thiophen-2-yl-1,3-oxazol-5-one |
| MolecularFormula | C14H8N2O4S |
| Smiles | [O-][N+](c1ccc(/C=C2\N=C(c3cccs3)OC2=O)cc1)=O |
| InChI | InChI=1S/C14H8N2O4S/c17-14-11(15-13(20-14)12-2-1-7-21-12)8-9-3-5-10(6-4-9)16(18)19/h1-8H |
| InChIK | FLUSQCUTNSNZDI-UHFFFAOYSA-N |
| TotalMolweight | 300.294 |
| Molweight | 300.294 |
| MonoisotopicMass | 300.020478 |
| CLogP | 1.5368 |
| CLogS | -4.389 |
| H Acceptors | 6 |
| TotalSurfaceArea | 214.56 |
| Relative PSA | 0.3977 |
| PolarSurfaceArea | 112.72 |
| Druglikeness | -2.365 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | aromatic nitro |
| Shape Index | 0.61905 |
| 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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