Molecule ID: mol1080
SMILES: CSc1ccc(N)cc1
InChI: InChI=1S/C7H9NS/c1-9-7-4-2-6(8)3-5-7/h2-5H,8H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 4.31 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | QSARToolbox | 1 » 0 |
| 4.35 | IUPAC digitized pKa | 1 » 0 |
| 4.35 | OCHEM | 1 » 0 |
| 4.35 | Hunt | 1 » 0 |
| 4.35 | OCHEM | 1 » 0 |
| 4.40 | Datawarrior | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |
| 4.40 | AttenGpKa training set | 1 » 0 |
| 4.40 | QSARToolbox | 1 » 0 |
| 4.40 | OCHEM | 1 » 0 |