Molecule ID: mol3533
SMILES: Nc1cc(S(=O)(=O)O)cc2cc(S(=O)(=O)O)cc(O)c12
InChI: InChI=1S/C10H9NO7S2/c11-8-3-6(19(13,14)15)1-5-2-7(20(16,17)18)4-9(12)10(5)8/h1-4,12H,11H2,(H,13,14,15)(H,16,17,18)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.54 | QSARToolbox | -1 » -2 |
| 3.54 | IUPAC digitized pKa | -1 » -2 |
| 3.63 | IUPAC digitized pKa | -1 » -2 |
| 3.63 | OCHEM | -1 » -2 |
| 3.63 | QSARToolbox | -1 » -2 |
| 4.11 | AttenGpKa training set | -1 » -2 |
| 8.55 | IUPAC digitized pKa | -2 » -3 |
| 8.55 | QSARToolbox | -2 » -3 |
| 8.55 | QSARToolbox | -2 » -3 |
| 8.73 | AttenGpKa training set | -2 » -3 |
| 8.83 | QSARToolbox | -2 » -3 |
| 8.83 | IUPAC digitized pKa | -2 » -3 |
| 8.83 | OCHEM | -2 » -3 |