Molecule ID: mol11185
SMILES: O=C(O)Cc1cccc(O)c(=O)c1C(=O)O
InChI: InChI=1S/C10H8O6/c11-6-3-1-2-5(4-7(12)13)8(9(6)14)10(15)16/h1-3H,4H2,(H,11,14)(H,12,13)(H,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.75 | IUPAC digitized pKa | 0 » -1 |
| 3.75 | AttenGpKa training set | -1 » -2 |
| 5.90 | IUPAC digitized pKa | -1 » -2 |
| 5.90 | AttenGpKa training set | -1 » -2 |
| 8.08 | IUPAC digitized pKa | -2 » -3 |
| 8.08 | AttenGpKa training set | -2 » -3 |