Molecule ID: mol10170
SMILES: O=C(O)c1ccccc1OP(=O)(O)O
InChI: InChI=1S/C7H7O6P/c8-7(9)5-3-1-2-4-6(5)13-14(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.95 | AttenGpKa training set | 0 » -1 |
| 1.35 | IUPAC digitized pKa | 0 » -1 |
| 1.35 | QSARToolbox | 0 » -1 |
| 3.60 | IUPAC digitized pKa | -1 » -2 |
| 3.61 | AttenGpKa training set | -1 » -2 |
| 3.69 | IUPAC digitized pKa | -1 » -2 |
| 3.73 | IUPAC digitized pKa | -1 » -2 |
| 3.73 | QSARToolbox | -1 » -2 |
| 3.87 | IUPAC digitized pKa | -1 » -2 |
| 6.11 | AttenGpKa training set | -2 » -3 |
| 6.45 | IUPAC digitized pKa | -2 » -3 |
| 6.51 | IUPAC digitized pKa | -2 » -3 |
| 6.51 | QSARToolbox | -2 » -3 |
| 6.61 | IUPAC digitized pKa | -2 » -3 |
| 6.74 | IUPAC digitized pKa | -2 » -3 |