Molecule ID: mol22554
SMILES: CCC(CC(=O)O)CC(=O)O
InChI: InChI=1S/C7H12O4/c1-2-5(3-6(8)9)4-7(10)11/h5H,2-4H2,1H3,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.28 | OCHEM | 0 » -1 |
| 4.28 | OCHEM | 0 » -1 |
| 4.28 | QSARToolbox | 0 » -1 |
| 4.28 | QSARToolbox | 0 » -1 |
| 4.28 | QSARToolbox | 0 » -1 |
| 4.29 | QSARToolbox | 0 » -1 |
| 4.29 | QSARToolbox | 0 » -1 |
| 4.29 | QSARToolbox | 0 » -1 |
| 4.29 | QSARToolbox | 0 » -1 |
| 4.29 | AttenGpKa training set | 0 » -1 |
| 4.59 | OCHEM | 0 » -1 |
| 4.59 | OCHEM | 0 » -1 |
| 5.33 | QSARToolbox | -1 » -2 |
| 5.33 | QSARToolbox | -1 » -2 |
| 6.33 | AttenGpKa training set | -1 » -2 |