Molecule ID: mol20989
SMILES: COc1ccc(NS(=O)(=O)c2ccc(N)cc2)nn1
InChI: InChI=1S/C11H12N4O3S/c1-18-11-7-6-10(13-14-11)15-19(16,17)9-4-2-8(12)3-5-9/h2-7H,12H2,1H3,(H,13,15)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.11 | AttenGpKa training set | 2 » 1 |
| 6.70 | QSARToolbox | 0 » -1 |
| 6.89 | AttenGpKa training set | 0 » -1 |
| 7.20 | Baltruschat ChEMBL | 0 » -1 |
| 7.28 | QSARToolbox | 0 » -1 |