Molecule ID: mol10014
SMILES: CC(C)(CC(=O)O)CC(=O)O
InChI: InChI=1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.70 | OCHEM | 0 » -1 |
| 3.70 | OCHEM | 0 » -1 |
| 3.70 | QSARToolbox | 0 » -1 |
| 3.70 | QSARToolbox | 0 » -1 |
| 3.70 | QSARToolbox | 0 » -1 |
| 3.72 | QSARToolbox | 0 » -1 |
| 3.73 | IUPAC digitized pKa | 0 » -1 |
| 3.77 | AttenGpKa training set | 0 » -1 |
| 3.85 | IUPAC digitized pKa | 0 » -1 |
| 3.89 | QSARToolbox | -1 » -2 |
| 4.03 | QSARToolbox | -1 » -2 |
| 4.20 | OCHEM | -1 » -2 |
| 4.89 | QSARToolbox | -1 » -2 |
| 6.29 | QSARToolbox | -1 » -2 |
| 6.29 | QSARToolbox | -1 » -2 |
| 6.34 | QSARToolbox | -1 » -2 |
| 6.34 | QSARToolbox | -1 » -2 |
| 6.36 | AttenGpKa training set | -1 » -2 |
| 6.45 | IUPAC digitized pKa | -1 » -2 |
| 6.49 | QSARToolbox | -1 » -2 |
| 6.60 | QSARToolbox | -1 » -2 |
| 6.71 | IUPAC digitized pKa | -1 » -2 |