Molecule ID: mol2001
SMILES: CC(=O)NCCS
InChI: InChI=1S/C4H9NOS/c1-4(6)5-2-3-7/h7H,2-3H2,1H3,(H,5,6)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 9.50 | Datawarrior | 0 » -1 |
| 9.50 | OCHEM | 0 » -1 |
| 9.50 | QSARToolbox | 0 » -1 |
| 9.92 | IUPAC digitized pKa | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |
| 9.92 | Hunt | 0 » -1 |
| 9.92 | OCHEM | 0 » -1 |
| 9.92 | AttenGpKa training set | 0 » -1 |