Molecule ID: mol3619
SMILES: Nc1ccc(S(=O)(=O)Nc2ccc(N)nc2)cc1
InChI: InChI=1S/C11H12N4O2S/c12-8-1-4-10(5-2-8)18(16,17)15-9-3-6-11(13)14-7-9/h1-7,15H,12H2,(H2,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.90 | IUPAC digitized pKa | 2 » 1 |
| 1.90 | AttenGpKa training set | 2 » 1 |
| 4.19 | Datawarrior | 1 » 0 |
| 4.19 | OCHEM | 1 » 0 |
| 4.20 | IUPAC digitized pKa | 1 » 0 |
| 4.20 | AttenGpKa training set | 1 » 0 |
| 8.82 | OCHEM | 0 » -1 |
| 8.82 | IUPAC digitized pKa | 0 » -1 |
| 8.82 | Datawarrior | 0 » -1 |
| 8.82 | AttenGpKa training set | 0 » -1 |