(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
Formula:C9H5O2ClF2
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid |
| MolecularFormula | C9H5O2ClF2 |
| Smiles | OC(/C=C/c(c(F)c(cc1)Cl)c1F)=O |
| InChI | InChI=1S/C9H5ClF2O2/c10-6-2-3-7(11)5(9(6)12)1-4-8(13)14/h1-4H,(H,13,14) |
| InChIK | ZNEJUDVVYPYXMB-UHFFFAOYSA-N |
| TotalMolweight | 218.586 |
| Molweight | 218.586 |
| MonoisotopicMass | 217.994613 |
| CLogP | 2.2815 |
| CLogS | -3.363 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 151.98 |
| Relative PSA | 0.172 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -1.0798 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | polyhalo aromatic ring |
| Shape Index | 0.57143 |
| Fragments | 1 |
| Non HAtoms | 14 |
| NonCHAtoms | 5 |
| Electronegative Atoms | 5 |
| Rotatable Bond | 2 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 1 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid | 2 - (E)-3-(3-chloro-2,6-difluorophenyl)prop-2-enoic acid
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