Molecule ID: mol11830
SMILES: CCC(CC(=O)O)(C(=O)OC)c1ccccc1
InChI: InChI=1S/C13H16O4/c1-3-13(9-11(14)15,12(16)17-2)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3,(H,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.46 | IUPAC digitized pKa | 0 » -1 |
| 4.46 | OCHEM | 0 » -1 |
| 4.46 | AttenGpKa training set | 0 » -1 |
| 4.46 | QSARToolbox | 0 » -1 |