(E)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid
Formula:C10H5O2ClF4
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoic acid |
| MolecularFormula | C10H5O2ClF4 |
| Smiles | OC(/C=C/c1cc(C(F)(F)F)cc(Cl)c1F)=O |
| InChI | InChI=1S/C10H5ClF4O2/c11-7-4-6(10(13,14)15)3-5(9(7)12)1-2-8(16)17/h1-4H,(H,16,17) |
| InChIK | DJCGKKOBATYOTR-UHFFFAOYSA-N |
| TotalMolweight | 268.593 |
| Molweight | 268.593 |
| MonoisotopicMass | 267.991419 |
| CLogP | 3.029 |
| CLogS | -3.827 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 175.09 |
| Relative PSA | 0.14929 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -6.9298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.52941 |
| Fragments | 1 |
| Non HAtoms | 17 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 3 |
| Rings Closures | 1 |
| Small Rings | 1 |
| Aromatic Rings | 1 |
| Aromatic Atoms | 6 |
| Sp3Atoms | 2 |
| Symmetricatoms | 2 |
| AcidicOxygens | 1 |
| StereoCon |
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