Molecule ID: mol28969
SMILES: O=C(O)c1ccc(P(=O)(O)O)cc1
InChI: InChI=1S/C7H7O5P/c8-7(9)5-1-3-6(4-2-5)13(10,11)12/h1-4H,(H,8,9)(H2,10,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.50 | OCHEM | 0 » -1 |
| 1.50 | QSARToolbox | 0 » -1 |
| 1.50 | QSARToolbox | 0 » -1 |
| 1.51 | AttenGpKa training set | 0 » -1 |
| 3.95 | OCHEM | -1 » -2 |
| 3.95 | QSARToolbox | -1 » -2 |
| 3.95 | QSARToolbox | -1 » -2 |
| 4.11 | AttenGpKa training set | -1 » -2 |
| 6.89 | OCHEM | -2 » -3 |
| 7.27 | AttenGpKa training set | -2 » -3 |