Molecule ID: mol10455
SMILES: CC1(C)[C@@H](C(=O)O)C[C@H]1C(=O)O
InChI: InChI=1S/C8H12O4/c1-8(2)4(6(9)10)3-5(8)7(11)12/h4-5H,3H2,1-2H3,(H,9,10)(H,11,12)/t4-,5+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.83 | QSARToolbox | 0 » -1 |
| 4.34 | IUPAC digitized pKa | 0 » -1 |
| 5.51 | IUPAC digitized pKa | -1 » -2 |
| 5.55 | QSARToolbox | -1 » -2 |