Molecule ID: mol11112
SMILES: N#Cc1ccc(SCC(=O)O)cc1
InChI: InChI=1S/C9H7NO2S/c10-5-7-1-3-8(4-2-7)13-6-9(11)12/h1-4H,6H2,(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.12 | QSARToolbox | 0 » -1 |
| 3.12 | IUPAC digitized pKa | 0 » -1 |
| 3.12 | AttenGpKa training set | 0 » -1 |