Molecule ID: mol4243
SMILES: COC(=O)C1CSCN1
InChI: InChI=1S/C5H9NO2S/c1-8-5(7)4-2-9-3-6-4/h4,6H,2-3H2,1H3
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.91 | IUPAC digitized pKa | 1 » 0 |
| 3.92 | Datawarrior | 1 » 0 |
| 3.92 | OCHEM | 1 » 0 |
| 4.00 | AttenGpKa training set | 1 » 0 |