(E)-1-[4-(2-phenylethynyl)phenyl]-3-thiophen-3-ylprop-2-en-1-one
Formula:C21H14OS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-1-[4-(2-phenylethynyl)phenyl]-3-thiophen-3-ylprop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-1-[4-(2-phenylethynyl)phenyl]-3-thiophen-3-ylprop-2-en-1-one |
| MolecularFormula | C21H14OS |
| Smiles | O=C(/C=C/c1cscc1)c(cc1)ccc1C#Cc1ccccc1 |
| InChI | InChI=1S/C21H14OS/c22-21(13-10-19-14-15-23-16-19)20-11-8-18(9-12-20)7-6-17-4-2-1-3-5-17/h1-5,8-16H |
| InChIK | QIACAZDISIBVTJ-UHFFFAOYSA-N |
| TotalMolweight | 314.407 |
| Molweight | 314.407 |
| MonoisotopicMass | 314.076535 |
| CLogP | 5.2722 |
| CLogS | -4.776 |
| H Acceptors | 1 |
| TotalSurfaceArea | 262.77 |
| Relative PSA | 0.12711 |
| PolarSurfaceArea | 45.31 |
| Druglikeness | -3.0017 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.69565 |
| Fragments | 1 |
| Non HAtoms | 23 |
| NonCHAtoms | 2 |
| Electronegative Atoms | 2 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 4 |
| StereoCon |
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