Molecule ID: mol3353
SMILES: N=C(N)NS(=O)(=O)c1ccc(N)cc1
InChI: InChI=1S/C7H10N4O2S/c8-5-1-3-6(4-2-5)14(12,13)11-7(9)10/h1-4H,8H2,(H4,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 0.48 | IUPAC digitized pKa | 2 » 1 |
| 2.48 | AttenGpKa training set | 2 » 1 |
| 2.75 | IUPAC digitized pKa | 1 » 0 |
| 4.75 | AttenGpKa training set | 1 » 0 |
| 11.25 | AttenGpKa training set | 0 » -1 |
| 12.00 | Baltruschat ChEMBL | 0 » -1 |