(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid
Formula:C15H8O3F6
Mutagenic:high
Tumorigenic:high
Reproductive Effective:none
(E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid is a drug-like molecule.
| MolName | (E)-3-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]prop-2-enoic acid |
| MolecularFormula | C15H8O3F6 |
| Smiles | OC(/C=C/c1ccc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)o1)=O |
| InChI | InChI=1S/C15H8F6O3/c16-14(17,18)9-5-8(6-10(7-9)15(19,20)21)12-3-1-11(24-12)2-4-13(22)23/h1-7H,(H,22,23) |
| InChIK | BLPUJDWDLFXOJQ-UHFFFAOYSA-N |
| TotalMolweight | 350.214 |
| Molweight | 350.214 |
| MonoisotopicMass | 350.037763 |
| CLogP | 4.1094 |
| CLogS | -5.015 |
| H Acceptors | 3 |
| H Donors | 1 |
| TotalSurfaceArea | 232.23 |
| Relative PSA | 0.17332 |
| PolarSurfaceArea | 50.44 |
| Druglikeness | -5.3821 |
| Mutagenic | high |
| Tumorigenic | high |
| Reproductive Effective | none |
| Irritant | none |
| Nasty Functions | |
| Shape Index | 0.5 |
| Fragments | 1 |
| Non HAtoms | 24 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 5 |
| Rings Closures | 2 |
| Small Rings | 2 |
| Aromatic Rings | 2 |
| Aromatic Atoms | 11 |
| Sp3Atoms | 3 |
| Symmetricatoms | 8 |
| AcidicOxygens | 1 |
| StereoCon |
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