Molecule ID: mol3789
SMILES: Nc1ccc(S(=O)(=O)Nc2cccnc2)cc1
InChI: InChI=1S/C11H11N3O2S/c12-9-3-5-11(6-4-9)17(15,16)14-10-2-1-7-13-8-10/h1-8,14H,12H2
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.59 | Datawarrior | 2 » 1 |
| 1.60 | IUPAC digitized pKa | 2 » 1 |
| 1.60 | AttenGpKa training set | 2 » 1 |
| 2.30 | OCHEM | 2 » 1 |
| 3.00 | IUPAC digitized pKa | 1 » 0 |
| 3.00 | Datawarrior | 1 » 0 |
| 3.00 | AttenGpKa training set | 1 » 0 |
| 7.89 | OCHEM | 0 » -1 |
| 7.89 | IUPAC digitized pKa | 0 » -1 |
| 7.89 | Datawarrior | 0 » -1 |
| 7.89 | AttenGpKa training set | 0 » -1 |