Molecule ID: mol3325
SMILES: NC(=O)NS(=O)(=O)c1ccc(N)cc1
InChI: InChI=1S/C7H9N3O3S/c8-5-1-3-6(4-2-5)14(12,13)10-7(9)11/h1-4H,8H2,(H3,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.78 | IUPAC digitized pKa | 2 » 1 |
| 1.78 | AttenGpKa training set | 2 » 1 |
| 5.41 | OCHEM | 0 » -1 |
| 5.41 | Datawarrior | 0 » -1 |
| 5.42 | IUPAC digitized pKa | 0 » -1 |
| 5.42 | Baltruschat ChEMBL | 0 » -1 |
| 5.42 | AttenGpKa training set | 0 » -1 |