Molecule ID: mol22566
SMILES: CCC(C)(CC(=O)O)CC(=O)O
InChI: InChI=1S/C8H14O4/c1-3-8(2,4-6(9)10)5-7(11)12/h3-5H2,1-2H3,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.62 | QSARToolbox | 0 » -1 |
| 3.62 | QSARToolbox | 0 » -1 |
| 3.62 | AttenGpKa training set | 0 » -1 |
| 3.63 | QSARToolbox | 0 » -1 |
| 3.63 | QSARToolbox | 0 » -1 |
| 3.63 | QSARToolbox | 0 » -1 |
| 3.93 | OCHEM | -1 » -2 |
| 6.70 | QSARToolbox | -1 » -2 |
| 6.70 | AttenGpKa training set | -1 » -2 |