(E)-2-(1-benzothiophene-3-carbonyl)-3-(3-fluorophenyl)prop-2-enenitrile
Formula:C18H10NOFS
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(1-benzothiophene-3-carbonyl)-3-(3-fluorophenyl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(1-benzothiophene-3-carbonyl)-3-(3-fluorophenyl)prop-2-enenitrile |
| MolecularFormula | C18H10NOFS |
| Smiles | N#C/C(/C(c1csc2c1cccc2)=O)=C\c1cc(F)ccc1 |
| InChI | InChI=1S/C18H10FNOS/c19-14-5-3-4-12(9-14)8-13(10-20)18(21)16-11-22-17-7-2-1-6-15(16)17/h1-9,11H |
| InChIK | PCMCUZPLAWGISL-UHFFFAOYSA-N |
| TotalMolweight | 307.347 |
| Molweight | 307.347 |
| MonoisotopicMass | 307.046712 |
| CLogP | 4.0956 |
| CLogS | -5.665 |
| H Acceptors | 2 |
| TotalSurfaceArea | 234.08 |
| Relative PSA | 0.20062 |
| PolarSurfaceArea | 69.1 |
| Druglikeness | -4.7301 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 4 |
| Electronegative Atoms | 4 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 3 |
| Aromatic Atoms | 15 |
| StereoCon |
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