Molecule ID: mol17513
SMILES: Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1
InChI: InChI=1S/C10H11N3O3S/c1-7-6-10(12-16-7)13-17(14,15)9-4-2-8(11)3-5-9/h2-6H,11H2,1H3,(H,12,13)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.67 | AttenGpKa training set | 1 » 0 |
| 5.51 | AttenGpKa training set | 0 » -1 |
| 5.80 | Baltruschat ChEMBL | 0 » -1 |
| 5.80 | QSARToolbox | 0 » -1 |
| 6.05 | Baltruschat ChEMBL | 0 » -1 |