Molecule ID: mol4218
SMILES: Cc1ccnc(NS(=O)(=O)c2ccc(N)cc2)n1
InChI: InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.08 | OCHEM | 2 » 1 |
| 2.08 | IUPAC digitized pKa | 2 » 1 |
| 2.08 | Datawarrior | 2 » 1 |
| 2.22 | AttenGpKa training set | 1 » 0 |
| 5.88 | QSARToolbox | 0 » -1 |
| 6.59 | Datawarrior | 0 » -1 |
| 6.59 | OCHEM | 0 » -1 |
| 6.84 | IUPAC digitized pKa | 0 » -1 |
| 6.84 | QSARToolbox | 0 » -1 |
| 6.89 | AttenGpKa training set | 0 » -1 |
| 6.98 | Baltruschat ChEMBL | 0 » -1 |
| 7.01 | QSARToolbox | 0 » -1 |
| 7.06 | QSARToolbox | 0 » -1 |
| 7.06 | IUPAC digitized pKa | 0 » -1 |
| 11.92 | QSARToolbox | 0 » -1 |