Molecule ID: mol9994
SMILES: CC1(C(=O)O)CC1(C)C(=O)O
InChI: InChI=1S/C7H10O4/c1-6(4(8)9)3-7(6,2)5(10)11/h3H2,1-2H3,(H,8,9)(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.97 | QSARToolbox | -1 » -2 |
| 4.06 | IUPAC digitized pKa | 0 » -1 |
| 6.56 | IUPAC digitized pKa | -1 » -2 |