Molecule ID: mol10927
SMILES: CCC(CC)(CC(=O)O)CC(=O)O
InChI: InChI=1S/C9H16O4/c1-3-9(4-2,5-7(10)11)6-8(12)13/h3-6H2,1-2H3,(H,10,11)(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.48 | QSARToolbox | 0 » -1 |
| 3.48 | QSARToolbox | 0 » -1 |
| 3.48 | QSARToolbox | 0 » -1 |
| 3.57 | AttenGpKa training set | 0 » -1 |
| 3.62 | QSARToolbox | 0 » -1 |
| 3.62 | QSARToolbox | 0 » -1 |
| 3.62 | QSARToolbox | 0 » -1 |
| 3.67 | IUPAC digitized pKa | 0 » -1 |
| 3.85 | OCHEM | -1 » -2 |
| 7.12 | QSARToolbox | -1 » -2 |
| 7.27 | AttenGpKa training set | -1 » -2 |
| 7.42 | IUPAC digitized pKa | -1 » -2 |