Molecule ID: mol651
SMILES: N[C@@H](CS)C(=O)O
InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.71 | IUPAC digitized pKa | 1 » 0 |
| 1.71 | QSARToolbox | 1 » 0 |
| 1.71 | QSARToolbox | 1 » 0 |
| 1.90 | IUPAC digitized pKa | 1 » 0 |
| 1.92 | IUPAC digitized pKa | 1 » 0 |
| 1.92 | OCHEM | 1 » 0 |
| 1.92 | OCHEM | 1 » 0 |
| 1.98 | AttenGpKa training set | 1 » 0 |
| 2.00 | QSARToolbox | 1 » 0 |
| 2.00 | QSARToolbox | 1 » 0 |
| 8.10 | IUPAC digitized pKa | 0 » -1 |
| 8.10 | QSARToolbox | 0 » -1 |
| 8.14 | QSARToolbox | 0 » -1 |
| 8.14 | QSARToolbox | 0 » -1 |
| 8.18 | QSARToolbox | 0 » -1 |
| 8.18 | QSARToolbox | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |
| 8.21 | QSARToolbox | 0 » -1 |
| 8.24 | IUPAC digitized pKa | 0 » -1 |
| 8.27 | IUPAC digitized pKa | 0 » -1 |
| 8.30 | OCHEM | 0 » -1 |
| 8.30 | Baltruschat ChEMBL | 0 » -1 |
| 8.30 | Baltruschat ChEMBL | 0 » -1 |
| 8.31 | AttenGpKa training set | 0 » -1 |
| 8.33 | IUPAC digitized pKa | 0 » -1 |
| 8.33 | IUPAC digitized pKa | 0 » -1 |
| 8.36 | IUPAC digitized pKa | 0 » -1 |
| 8.37 | OCHEM | 0 » -1 |
| 8.39 | QSARToolbox | 0 » -1 |
| 8.39 | QSARToolbox | 0 » -1 |
| 8.40 | IUPAC digitized pKa | 0 » -1 |
| 8.40 | OCHEM | 0 » -1 |
| 8.40 | Hunt | 0 » -1 |
| 8.40 | Hunt | 0 » -1 |
| 8.48 | QSARToolbox | 0 » -1 |
| 8.48 | QSARToolbox | 0 » -1 |
| 8.48 | IUPAC digitized pKa | 0 » -1 |
| 8.52 | QSARToolbox | 0 » -1 |
| 8.52 | QSARToolbox | 0 » -1 |
| 8.65 | QSARToolbox | 0 » -1 |
| 8.65 | QSARToolbox | 0 » -1 |
| 8.96 | QSARToolbox | 0 » -1 |
| 8.96 | QSARToolbox | 0 » -1 |
| 10.28 | QSARToolbox | -1 » -2 |
| 10.28 | QSARToolbox | -1 » -2 |
| 10.34 | IUPAC digitized pKa | -1 » -2 |
| 10.34 | QSARToolbox | -1 » -2 |
| 10.34 | QSARToolbox | -1 » -2 |
| 10.36 | IUPAC digitized pKa | -1 » -2 |
| 10.40 | IUPAC digitized pKa | -1 » -2 |
| 10.42 | IUPAC digitized pKa | -1 » -2 |
| 10.50 | IUPAC digitized pKa | -1 » -2 |
| 10.55 | IUPAC digitized pKa | -1 » -2 |
| 10.55 | QSARToolbox | -1 » -2 |
| 10.55 | QSARToolbox | -1 » -2 |
| 10.57 | AttenGpKa training set | -1 » -2 |
| 10.66 | IUPAC digitized pKa | -1 » -2 |
| 10.70 | OCHEM | -1 » -2 |
| 10.70 | OCHEM | -1 » -2 |
| 10.78 | IUPAC digitized pKa | -1 » -2 |
| 12.04 | QSARToolbox | -1 » -2 |
| 12.04 | QSARToolbox | -1 » -2 |
| 12.14 | QSARToolbox | -1 » -2 |
| 12.14 | QSARToolbox | -1 » -2 |