Molecule ID: mol658
SMILES: CCOC(=O)[C@@H](N)CS
InChI: InChI=1S/C5H11NO2S/c1-2-8-5(7)4(6)3-9/h4,9H,2-3,6H2,1H3/t4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.50 | Baltruschat ChEMBL | 1 » 0 |
| 6.53 | IUPAC digitized pKa | 1 » 0 |
| 6.53 | OCHEM | 1 » 0 |
| 6.53 | Hunt | 1 » 0 |
| 6.53 | QSARToolbox | 1 » 0 |
| 6.54 | AttenGpKa training set | 1 » 0 |
| 6.65 | IUPAC digitized pKa | 1 » 0 |
| 6.69 | IUPAC digitized pKa | 1 » 0 |
| 9.05 | IUPAC digitized pKa | 0 » -1 |
| 9.05 | QSARToolbox | 0 » -1 |
| 9.06 | IUPAC digitized pKa | 0 » -1 |
| 9.17 | IUPAC digitized pKa | 0 » -1 |
| 9.36 | AttenGpKa training set | 0 » -1 |