Molecule ID: mol22630
SMILES: O=C(O)CC(C(=O)O)C(CC(=O)O)C(=O)O
InChI: InChI=1S/C8H10O8/c9-5(10)1-3(7(13)14)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.43 | AttenGpKa training set | -1 » -2 |
| 4.58 | AttenGpKa training set | -2 » -3 |
| 5.85 | AttenGpKa training set | -3 » -4 |
| 7.16 | AttenGpKa training set | -3 » -4 |