Molecule ID: mol11945
SMILES: O=C1c2ccccc2C(=O)c2c1cc(S(=O)(=O)O)c(O)c2O
InChI: InChI=1S/C14H8O7S/c15-11-6-3-1-2-4-7(6)12(16)10-8(11)5-9(22(19,20)21)13(17)14(10)18/h1-5,17-18H,(H,19,20,21)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.70 | QSARToolbox | -1 » -2 |
| 5.49 | IUPAC digitized pKa | -1 » -2 |
| 5.54 | QSARToolbox | -1 » -2 |
| 5.60 | IUPAC digitized pKa | -1 » -2 |
| 5.80 | AttenGpKa training set | -1 » -2 |
| 6.05 | QSARToolbox | -1 » -2 |
| 6.07 | IUPAC digitized pKa | -1 » -2 |
| 6.85 | QSARToolbox | -1 » -2 |
| 10.85 | IUPAC digitized pKa | -2 » -3 |
| 11.00 | AttenGpKa training set | -2 » -3 |
| 11.01 | QSARToolbox | -2 » -3 |
| 11.03 | IUPAC digitized pKa | -2 » -3 |
| 11.10 | IUPAC digitized pKa | -2 » -3 |
| 11.10 | AttenGpKa training set | -2 » -3 |