Molecule ID: mol611
SMILES: CC(=O)NS(=O)(=O)c1ccc(N)cc1
InChI: InChI=1S/C8H10N2O3S/c1-6(11)10-14(12,13)8-4-2-7(9)3-5-8/h2-5H,9H2,1H3,(H,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.58 | Datawarrior | 1 » 0 |
| 1.58 | OCHEM | 1 » 0 |
| 1.76 | OCHEM | 1 » 0 |
| 1.76 | OCHEM | 1 » 0 |
| 1.78 | AttenGpKa training set | 1 » 0 |
| 5.25 | OCHEM | 0 » -1 |
| 5.25 | Hunt | 0 » -1 |
| 5.26 | OCHEM | 0 » -1 |
| 5.26 | OCHEM | 0 » -1 |
| 5.35 | OCHEM | 0 » -1 |
| 5.35 | Datawarrior | 0 » -1 |
| 5.38 | Baltruschat ChEMBL | 0 » -1 |
| 5.39 | AttenGpKa training set | 0 » -1 |
| 5.78 | Baltruschat ChEMBL | 0 » -1 |