Molecule ID: mol4186
SMILES: Cc1cc(C)nc(NS(=O)(=O)c2ccc(N)cc2)n1
InChI: InChI=1S/C12H14N4O2S/c1-8-7-9(2)15-12(14-8)16-19(17,18)11-5-3-10(13)4-6-11/h3-7H,13H2,1-2H3,(H,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| -0.89 | Datawarrior | 3 » 2 |
| 2.35 | OCHEM | 2 » 1 |
| 2.35 | Datawarrior | 2 » 1 |
| 2.36 | IUPAC digitized pKa | 2 » 1 |
| 2.37 | AttenGpKa training set | 2 » 1 |
| 7.37 | QSARToolbox | 0 » -1 |
| 7.37 | QSARToolbox | 0 » -1 |
| 7.37 | IUPAC digitized pKa | 0 » -1 |
| 7.40 | QSARToolbox | 0 » -1 |
| 7.44 | Datawarrior | 0 » -1 |
| 7.44 | OCHEM | 0 » -1 |
| 7.51 | IUPAC digitized pKa | 0 » -1 |
| 7.51 | Baltruschat ChEMBL | 0 » -1 |
| 7.51 | QSARToolbox | 0 » -1 |
| 7.64 | AttenGpKa training set | 0 » -1 |
| 7.66 | QSARToolbox | 0 » -1 |
| 7.70 | Baltruschat ChEMBL | 0 » -1 |
| 11.64 | QSARToolbox | 0 » -1 |