Molecule ID: mol5756
SMILES: CN(C)c1ccc(/N=N/c2ccc(S(=O)(=O)O)cc2)cc1
InChI: InChI=1S/C14H15N3O3S/c1-17(2)13-7-3-11(4-8-13)15-16-12-5-9-14(10-6-12)21(18,19)20/h3-10H,1-2H3,(H,18,19,20)/b16-15+
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -6.09 | AttenGpKa training set | 3 » 2 |
| 3.36 | QSARToolbox | 0 » -1 |
| 3.40 | AttenGpKa training set | 0 » -1 |
| 3.41 | IUPAC digitized pKa | 0 » -1 |
| 3.45 | AttenGpKa training set | 0 » -1 |
| 3.46 | IUPAC digitized pKa | 0 » -1 |
| 3.47 | IUPAC digitized pKa | 0 » -1 |
| 3.70 | IUPAC digitized pKa | 0 » -1 |