(E)-4-oxo-4-thiophen-2-ylbut-2-enoic acid
Formula:C8H6O3S
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-thiophen-2-ylbut-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-thiophen-2-ylbut-2-enoic acid |
| MolecularFormula | C8H6O3S |
| Smiles | OC(/C=C/C(c1cccs1)=O)=O |
| InChI | InChI=1S/C8H6O3S/c9-6(3-4-8(10)11)7-2-1-5-12-7/h1-5H,(H,10,11) |
| InChIK | FTZYPJRMSXWPEO-UHFFFAOYSA-N |
| TotalMolweight | 182.199 |
| Molweight | 182.199 |
| MonoisotopicMass | 182.003765 |
| CLogP | 0.7777 |
| CLogS | -2.097 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 137.55 |
| Relative PSA | 0.43286 |
| PolarSurfaceArea | 82.61 |
| Druglikeness | 4.0868 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 12 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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