(E)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile
Formula:C17H11NO2F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile is a drug-like molecule.
| MolName | (E)-2-benzoyl-3-[2-(difluoromethoxy)phenyl]prop-2-enenitrile |
| MolecularFormula | C17H11NO2F2 |
| Smiles | N#C/C(/C(c1ccccc1)=O)=C\c(cccc1)c1OC(F)F |
| InChI | InChI=1S/C17H11F2NO2/c18-17(19)22-15-9-5-4-8-13(15)10-14(11-20)16(21)12-6-2-1-3-7-12/h1-10,17H |
| InChIK | DUJRQNHQEQLHPH-UHFFFAOYSA-N |
| TotalMolweight | 299.275 |
| Molweight | 299.275 |
| MonoisotopicMass | 299.075785 |
| CLogP | 3.3252 |
| CLogS | -4.734 |
| H Acceptors | 3 |
| TotalSurfaceArea | 232.39 |
| Relative PSA | 0.15749 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -6.5329 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.54545 |
| Fragments | 1 |
| Non HAtoms | 22 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 2 |
| Symmetricatoms | 3 |
| StereoCon |
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