Molecule ID: mol23116
SMILES: O=C(O)c1ccc(C(=O)O)c(C(=O)O)c1C(=O)O
InChI: InChI=1S/C10H6O8/c11-7(12)3-1-2-4(8(13)14)6(10(17)18)5(3)9(15)16/h1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.05 | OCHEM | -1 » -2 |
| 2.05 | OCHEM | -1 » -2 |
| 2.06 | AttenGpKa training set | -1 » -2 |
| 2.35 | OCHEM | -1 » -2 |
| 2.35 | OCHEM | -1 » -2 |
| 2.90 | OCHEM | -2 » -3 |
| 2.90 | OCHEM | -2 » -3 |
| 3.25 | AttenGpKa training set | -2 » -3 |
| 4.43 | OCHEM | -3 » -4 |
| 4.73 | AttenGpKa training set | -3 » -4 |
| 5.80 | OCHEM | -3 » -4 |
| 5.80 | OCHEM | -3 » -4 |
| 6.21 | AttenGpKa training set | -3 » -4 |