Molecule ID: mol28686
SMILES: COc1ncnc(NS(=O)(=O)c2ccc(N)cc2)c1OC
InChI: InChI=1S/C12H14N4O4S/c1-19-10-11(14-7-15-12(10)20-2)16-21(17,18)9-5-3-8(13)4-6-9/h3-7H,13H2,1-2H3,(H,14,15,16)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.95 | AttenGpKa training set | 2 » 1 |
| 5.86 | AttenGpKa training set | 0 » -1 |