Molecule ID: mol10172
SMILES: O=C(O)c1ccc(OP(=O)(O)O)cc1
InChI: InChI=1S/C7H7O6P/c8-7(9)5-1-3-6(4-2-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.88 | IUPAC digitized pKa | 0 » -1 |
| 1.01 | AttenGpKa training set | 0 » -1 |
| 4.05 | AttenGpKa training set | -1 » -2 |
| 4.20 | IUPAC digitized pKa | -1 » -2 |
| 5.90 | IUPAC digitized pKa | -2 » -3 |
| 6.15 | AttenGpKa training set | -2 » -3 |