4-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]benzonitrile
Formula:C17H11NO2F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
4-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]benzonitrile is a drug-like molecule.
| MolName | 4-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]benzonitrile |
| MolecularFormula | C17H11NO2F2 |
| Smiles | N#Cc(cc1)ccc1C(/C=C/c(cc1)ccc1OC(F)F)=O |
| InChI | InChI=1S/C17H11F2NO2/c18-17(19)22-15-8-3-12(4-9-15)5-10-16(21)14-6-1-13(11-20)2-7-14/h1-10,17H |
| InChIK | SVPHUBMLRRHPKJ-UHFFFAOYSA-N |
| TotalMolweight | 299.275 |
| Molweight | 299.275 |
| MonoisotopicMass | 299.075785 |
| CLogP | 3.3088 |
| CLogS | -5.235 |
| H Acceptors | 3 |
| TotalSurfaceArea | 234.18 |
| Relative PSA | 0.15629 |
| PolarSurfaceArea | 50.09 |
| Druglikeness | -6.6887 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.72727 |
| 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 | 5 |
| StereoCon |
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1 - 4-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]benzonitrile | 2 - 4-[(E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoyl]benzonitrile
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