2-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetic acid
Formula:C18H13O4F3
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
2-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetic acid is a drug-like molecule.
| MolName | 2-[4-[(E)-3-oxo-3-[3-(trifluoromethyl)phenyl]prop-1-enyl]phenoxy]acetic acid |
| MolecularFormula | C18H13O4F3 |
| Smiles | OC(COc1ccc(/C=C/C(c2cccc(C(F)(F)F)c2)=O)cc1)=O |
| InChI | InChI=1S/C18H13F3O4/c19-18(20,21)14-3-1-2-13(10-14)16(22)9-6-12-4-7-15(8-5-12)25-11-17(23)24/h1-10H,11H2,(H,23,24) |
| InChIK | FOQYGUONWULVMU-UHFFFAOYSA-N |
| TotalMolweight | 350.291 |
| Molweight | 350.291 |
| MonoisotopicMass | 350.076594 |
| CLogP | 3.2121 |
| CLogS | -4.411 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 254.59 |
| Relative PSA | 0.19317 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -6.7326 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.64 |
| Fragments | 1 |
| Non HAtoms | 25 |
| NonCHAtoms | 7 |
| Electronegative Atoms | 7 |
| Rotatable Bond | 7 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 12 |
| Sp3Atoms | 4 |
| Symmetricatoms | 4 |
| AcidicOxygens | 1 |
| StereoCon |
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