(E)-2-benzoyl-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enenitrile
Formula:C18H13NO2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:high
(E)-2-benzoyl-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enenitrile |
| MolecularFormula | C18H13NO2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cc1)cc2c1OCC2 |
| InChI | InChI=1S/C18H13NO2/c19-12-16(18(20)14-4-2-1-3-5-14)11-13-6-7-17-15(10-13)8-9-21-17/h1-7,10-11H,8-9H2 |
| InChIK | FBJOXKFEZLOSAU-UHFFFAOYSA-N |
| TotalMolweight | 275.306 |
| Molweight | 275.306 |
| MonoisotopicMass | 275.094629 |
| CLogP | 3.3816 |
| CLogS | -4.479 |
| H Acceptors | 3 |
| TotalSurfaceArea | 221.21 |
| Relative PSA | 0.16545 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -4.243 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | high |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 21 |
| NonCHAtoms | 3 |
| Electronegative Atoms | 3 |
| Rotatable Bond | 3 |
| Rings Closures | 3 |
| Small Rings | 3 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 3 |
| Symmetricatoms | 2 |
| StereoCon |
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