(E)-2-(furan-2-carbonyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile
Formula:C22H13NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-(furan-2-carbonyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-(furan-2-carbonyl)-3-[4-(2-phenylethynyl)phenyl]prop-2-enenitrile |
| MolecularFormula | C22H13NO2 |
| Smiles | N#C/C(/C(c1ccco1)=O)=C\c(cc1)ccc1C#Cc1ccccc1 |
| InChI | InChI=1S/C22H13NO2/c23-16-20(22(24)21-7-4-14-25-21)15-19-12-10-18(11-13-19)9-8-17-5-2-1-3-6-17/h1-7,10-15H |
| InChIK | LKKFKIFDKUNUEA-UHFFFAOYSA-N |
| TotalMolweight | 323.35 |
| Molweight | 323.35 |
| MonoisotopicMass | 323.094629 |
| CLogP | 4.5285 |
| CLogS | -4.83 |
| H Acceptors | 3 |
| TotalSurfaceArea | 276.44 |
| Relative PSA | 0.14727 |
| PolarSurfaceArea | 54 |
| Druglikeness | -7.5158 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| 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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