4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]benzonitrile
Formula:C14H9NOS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-oxo-3-thiophen-2-ylprop-1-enyl]benzonitrile |
| MolecularFormula | C14H9NOS |
| Smiles | N#Cc1ccc(/C=C/C(c2cccs2)=O)cc1 |
| InChI | InChI=1S/C14H9NOS/c15-10-12-5-3-11(4-6-12)7-8-13(16)14-2-1-9-17-14/h1-9H |
| InChIK | UXNJASRGPZSIAN-UHFFFAOYSA-N |
| TotalMolweight | 239.297 |
| Molweight | 239.297 |
| MonoisotopicMass | 239.040484 |
| CLogP | 3.006 |
| CLogS | -4.623 |
| H Acceptors | 2 |
| TotalSurfaceArea | 194.92 |
| Relative PSA | 0.24092 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -1.4151 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.70588 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Symmetricatoms | 2 |
| StereoCon |
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