(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoic acid
Formula:C9H9O4F5
Mutagenic:none
Tumorigenic:none
Reproductive Effective:none
(E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoic acid is a drug-like molecule.
| MolName | (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoic acid |
| MolecularFormula | C9H9O4F5 |
| Smiles | OC(/C=C/C(OCCCC(C(F)(F)F)(F)F)=O)=O |
| InChI | InChI=1S/C9H9F5O4/c10-8(11,9(12,13)14)4-1-5-18-7(17)3-2-6(15)16/h2-3H,1,4-5H2,(H,15,16) |
| InChIK | DMNXHLVQWNHIFS-UHFFFAOYSA-N |
| TotalMolweight | 276.156 |
| Molweight | 276.156 |
| MonoisotopicMass | 276.0421 |
| CLogP | 2.0175 |
| CLogS | -2.672 |
| H Acceptors | 4 |
| H Donors | 1 |
| TotalSurfaceArea | 185.7 |
| Relative PSA | 0.26484 |
| PolarSurfaceArea | 63.6 |
| Druglikeness | -52.497 |
| Mutagenic | none |
| Tumorigenic | none |
| Reproductive Effective | none |
| Irritant | high |
| Nasty Functions | |
| Shape Index | 0.66667 |
| Fragments | 1 |
| Non HAtoms | 18 |
| NonCHAtoms | 9 |
| Electronegative Atoms | 9 |
| Rotatable Bond | 8 |
| Sp3Atoms | 7 |
| Symmetricatoms | 3 |
| AcidicOxygens | 1 |
| StereoCon |
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1 - (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoic acid | 2 - (E)-4-oxo-4-(4,4,5,5,5-pentafluoropentoxy)but-2-enoic acid
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