Molecule ID: mol10469
SMILES: CC(C)(C(=O)O)C(C)(C)C(=O)O
InChI: InChI=1S/C8H14O4/c1-7(2,5(9)10)8(3,4)6(11)12/h1-4H3,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.50 | OCHEM | 0 » -1 |
| 3.50 | OCHEM | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.50 | QSARToolbox | 0 » -1 |
| 3.53 | AttenGpKa training set | 0 » -1 |
| 3.56 | IUPAC digitized pKa | 0 » -1 |
| 3.90 | OCHEM | 0 » -1 |
| 4.20 | IUPAC digitized pKa | 0 » -1 |
| 7.28 | QSARToolbox | -1 » -2 |
| 7.35 | AttenGpKa training set | -1 » -2 |
| 7.41 | IUPAC digitized pKa | -1 » -2 |
| 7.75 | IUPAC digitized pKa | -1 » -2 |