(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid
Formula:C11H7NO3F2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-2-cyano-3-[4-(difluoromethoxy)phenyl]prop-2-enoic acid |
| MolecularFormula | C11H7NO3F2 |
| Smiles | N#C/C(/C(O)=O)=C\c(cc1)ccc1OC(F)F |
| InChI | InChI=1S/C11H7F2NO3/c12-11(13)17-9-3-1-7(2-4-9)5-8(6-14)10(15)16/h1-5,11H,(H,15,16) |
| InChIK | BBUHYYKEHFISLK-UHFFFAOYSA-N |
| TotalMolweight | 239.177 |
| Molweight | 239.177 |
| MonoisotopicMass | 239.0394 |
| CLogP | 1.4953 |
| CLogS | -2.893 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 178.98 |
| Relative PSA | 0.27768 |
| PolarSurfaceArea | 70.32 |
| Druglikeness | -6.5975 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | twice activated DB |
| Shape Index | 0.64706 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| Rotatable Bond | 4 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 3 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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