Molecule ID: mol3373
SMILES: Nc1ccc(S(=O)(=O)Nc2ccccn2)cc1
InChI: InChI=1S/C11H11N3O2S/c12-9-4-6-10(7-5-9)17(15,16)14-11-3-1-2-8-13-11/h1-8H,12H2,(H,13,14)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.00 | IUPAC digitized pKa | 2 » 1 |
| 1.00 | Datawarrior | 2 » 1 |
| 2.58 | OCHEM | 1 » 0 |
| 2.58 | IUPAC digitized pKa | 1 » 0 |
| 2.58 | Datawarrior | 1 » 0 |
| 2.58 | AttenGpKa training set | 1 » 0 |
| 3.00 | AttenGpKa training set | 1 » 0 |
| 8.43 | IUPAC digitized pKa | 0 » -1 |
| 8.43 | AttenGpKa training set | 0 » -1 |
| 8.48 | IUPAC digitized pKa | 0 » -1 |
| 8.51 | Datawarrior | 0 » -1 |
| 8.51 | OCHEM | 0 » -1 |
| 8.54 | OCHEM | 0 » -1 |
| 8.56 | Baltruschat ChEMBL | 0 » -1 |
| 8.64 | IUPAC digitized pKa | 0 » -1 |