(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
Formula:C10H6O2ClF3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid |
| MolecularFormula | C10H6O2ClF3 |
| Smiles | OC(/C=C/c(ccc(C(F)(F)F)c1)c1Cl)=O |
| InChI | InChI=1S/C10H6ClF3O2/c11-8-5-7(10(12,13)14)3-1-6(8)2-4-9(15)16/h1-5H,(H,15,16) |
| InChIK | JFWJREWRGOKGII-UHFFFAOYSA-N |
| TotalMolweight | 250.603 |
| Molweight | 250.603 |
| MonoisotopicMass | 250.000841 |
| CLogP | 2.9282 |
| CLogS | -3.513 |
| H Acceptors | 2 |
| H Donors | 1 |
| TotalSurfaceArea | 168.74 |
| Relative PSA | 0.15491 |
| PolarSurfaceArea | 37.3 |
| Druglikeness | -6.9298 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.625 |
| Fragments | 1 |
| Non HAtoms | 16 |
| NonCHAtoms | 6 |
| Electronegative Atoms | 6 |
| 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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1 - (E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid | 2 - (E)-3-[2-chloro-4-(trifluoromethyl)phenyl]prop-2-enoic acid
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