Molecule ID: mol1173
SMILES: NCc1ccc(S(N)(=O)=O)cc1
InChI: InChI=1S/C7H10N2O2S/c8-5-6-1-3-7(4-2-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.18 | IUPAC digitized pKa | 1 » 0 |
| 8.35 | Datawarrior | 1 » 0 |
| 8.35 | OCHEM | 1 » 0 |
| 8.35 | AttenGpKa training set | 1 » 0 |
| 8.35 | OCHEM | 1 » 0 |
| 8.52 | IUPAC digitized pKa | 1 » 0 |
| 8.52 | OCHEM | 1 » 0 |
| 8.52 | Hunt | 1 » 0 |
| 10.08 | IUPAC digitized pKa | 0 » -1 |
| 10.15 | Datawarrior | 0 » -1 |
| 10.15 | OCHEM | 0 » -1 |
| 10.16 | AttenGpKa training set | 0 » -1 |
| 10.23 | IUPAC digitized pKa | 0 » -1 |