(2E)-5,5-dichloro-1-thiophen-2-ylpenta-2,4-dien-1-one
Formula:C9H6OCl2S
Mutagenic:high
Tumorigenic:low
Reproductive Effective:high
(2E)-5,5-dichloro-1-thiophen-2-ylpenta-2,4-dien-1-one is a drug-like molecule.
| MolName | (2E)-5,5-dichloro-1-thiophen-2-ylpenta-2,4-dien-1-one |
| MolecularFormula | C9H6OCl2S |
| Smiles | O=C(/C=C/C=C(Cl)Cl)c1cccs1 |
| InChI | InChI=1S/C9H6Cl2OS/c10-9(11)5-1-3-7(12)8-4-2-6-13-8/h1-6H |
| InChIK | ORLFELNQQVSENL-UHFFFAOYSA-N |
| TotalMolweight | 233.118 |
| Molweight | 233.118 |
| MonoisotopicMass | 231.951639 |
| CLogP | 3.7322 |
| CLogS | -3.871 |
| H Acceptors | 1 |
| TotalSurfaceArea | 169 |
| Relative PSA | 0.19763 |
| PolarSurfaceArea | 45.31 |
| Druglikeness | 3.0228 |
| Mutagenic | high |
| Tumorigenic | low |
| Reproductive Effective | high |
| Irritant | high |
| Nasty Functions | 1,1-dihalo-alkene |
| Shape Index | 0.69231 |
| Fragments | 1 |
| Non HAtoms | 13 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 5 |
| Symmetricatoms | 1 |
| StereoCon |
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