Molecule ID: mol2002
SMILES: CC(=O)N[C@@H](CS)C(=O)O
InChI: InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.08 | AttenGpKa training set | 0 » -1 |
| 9.51 | QSARToolbox | -1 » -2 |
| 9.52 | IUPAC digitized pKa | -1 » -2 |
| 9.52 | OCHEM | -1 » -2 |
| 9.52 | Hunt | -1 » -2 |
| 9.52 | Baltruschat ChEMBL | -1 » -2 |
| 9.52 | QSARToolbox | -1 » -2 |
| 9.52 | QSARToolbox | -1 » -2 |
| 9.60 | QSARToolbox | -1 » -2 |
| 9.60 | QSARToolbox | -1 » -2 |
| 9.62 | AttenGpKa training set | -1 » -2 |
| 9.69 | QSARToolbox | -1 » -2 |