(E)-3-(4-chlorophenyl)-1-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-en-1-one
Formula:C21H13OClS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(4-chlorophenyl)-1-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-en-1-one is not a drug-like molecule.
| MolName | (E)-3-(4-chlorophenyl)-1-[5-(2-phenylethynyl)thiophen-2-yl]prop-2-en-1-one |
| MolecularFormula | C21H13OClS |
| Smiles | O=C(/C=C/c(cc1)ccc1Cl)c1ccc(C#Cc2ccccc2)s1 |
| InChI | InChI=1S/C21H13ClOS/c22-18-10-6-17(7-11-18)9-14-20(23)21-15-13-19(24-21)12-8-16-4-2-1-3-5-16/h1-7,9-11,13-15H |
| InChIK | OHVMMPMIOGYDAG-UHFFFAOYSA-N |
| TotalMolweight | 348.852 |
| Molweight | 348.852 |
| MonoisotopicMass | 348.037562 |
| CLogP | 6.0426 |
| CLogS | -5.732 |
| H Acceptors | 1 |
| TotalSurfaceArea | 278.19 |
| Relative PSA | 0.12006 |
| PolarSurfaceArea | 45.31 |
| Druglikeness | -1.464 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70833 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 4 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 17 |
| Symmetricatoms | 4 |
| StereoCon |
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