Molecule ID: mol10171
SMILES: O=C(O)c1cccc(OP(=O)(O)O)c1
InChI: InChI=1S/C7H7O6P/c8-7(9)5-2-1-3-6(4-5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.85 | IUPAC digitized pKa | 0 » -1 |
| 0.85 | AttenGpKa training set | 0 » -1 |
| 0.85 | QSARToolbox | 0 » -1 |
| 0.85 | QSARToolbox | 0 » -1 |
| 3.91 | IUPAC digitized pKa | -1 » -2 |
| 3.91 | AttenGpKa training set | -1 » -2 |
| 5.90 | IUPAC digitized pKa | -2 » -3 |
| 5.90 | AttenGpKa training set | -2 » -3 |