Molecule ID: mol2100
SMILES: NCc1cccc(S(N)(=O)=O)c1
InChI: InChI=1S/C7H10N2O2S/c8-5-6-2-1-3-7(4-6)12(9,10)11/h1-4H,5,8H2,(H2,9,10,11)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 8.55 | IUPAC digitized pKa | 1 » 0 |
| 8.55 | Datawarrior | 1 » 0 |
| 8.55 | Hunt | 1 » 0 |
| 8.55 | OCHEM | 1 » 0 |
| 8.55 | AttenGpKa training set | 1 » 0 |
| 8.55 | OCHEM | 1 » 0 |
| 10.14 | IUPAC digitized pKa | 0 » -1 |
| 10.14 | Datawarrior | 0 » -1 |
| 10.14 | OCHEM | 0 » -1 |
| 10.14 | AttenGpKa training set | 0 » -1 |