Molecule ID: mol5351
SMILES: N[C@@H](CCC(=O)O)C(=O)O
InChI: InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.06 | IUPAC digitized pKa | 1 » 0 |
| 2.10 | IUPAC digitized pKa | 1 » 0 |
| 2.10 | OCHEM | 1 » 0 |
| 2.10 | OCHEM | 1 » 0 |
| 2.11 | QSARToolbox | 1 » 0 |
| 2.13 | IUPAC digitized pKa | 1 » 0 |
| 2.16 | IUPAC digitized pKa | 1 » 0 |
| 2.19 | AttenGpKa training set | 1 » 0 |
| 2.19 | QSARToolbox | 1 » 0 |
| 2.19 | QSARToolbox | 1 » 0 |
| 2.20 | Baltruschat ChEMBL | 1 » 0 |
| 2.22 | IUPAC digitized pKa | 1 » 0 |
| 2.23 | OCHEM | 1 » 0 |
| 2.30 | QSARToolbox | 1 » 0 |
| 2.30 | IUPAC digitized pKa | 1 » 0 |
| 2.39 | QSARToolbox | 1 » 0 |
| 2.44 | IUPAC digitized pKa | 1 » 0 |
| 3.20 | Baltruschat ChEMBL | 1 » 0 |
| 4.07 | IUPAC digitized pKa | 0 » -1 |
| 4.07 | OCHEM | 0 » -1 |
| 4.09 | QSARToolbox | 0 » -1 |
| 4.20 | QSARToolbox | 0 » -1 |
| 4.20 | Baltruschat ChEMBL | 0 » -1 |
| 4.21 | QSARToolbox | 0 » -1 |
| 4.21 | QSARToolbox | 0 » -1 |
| 4.23 | IUPAC digitized pKa | 0 » -1 |
| 4.25 | QSARToolbox | 0 » -1 |
| 4.25 | QSARToolbox | 0 » -1 |
| 4.26 | IUPAC digitized pKa | 0 » -1 |
| 4.28 | QSARToolbox | 0 » -1 |
| 4.30 | Baltruschat ChEMBL | 0 » -1 |
| 4.31 | IUPAC digitized pKa | 0 » -1 |
| 4.33 | QSARToolbox | 0 » -1 |
| 4.35 | IUPAC digitized pKa | 0 » -1 |
| 4.36 | IUPAC digitized pKa | 0 » -1 |
| 4.45 | AttenGpKa training set | 0 » -1 |
| 4.46 | IUPAC digitized pKa | 0 » -1 |
| 4.51 | IUPAC digitized pKa | 0 » -1 |
| 4.76 | IUPAC digitized pKa | 0 » -1 |
| 7.50 | QSARToolbox | -1 » -2 |
| 9.46 | IUPAC digitized pKa | -1 » -2 |
| 9.47 | IUPAC digitized pKa | -1 » -2 |
| 9.47 | OCHEM | -1 » -2 |
| 9.47 | OCHEM | -1 » -2 |
| 9.54 | QSARToolbox | -1 » -2 |
| 9.66 | QSARToolbox | -1 » -2 |
| 9.66 | QSARToolbox | -1 » -2 |
| 9.67 | QSARToolbox | -1 » -2 |
| 9.70 | Baltruschat ChEMBL | -1 » -2 |
| 9.73 | AttenGpKa training set | -1 » -2 |
| 9.76 | IUPAC digitized pKa | -1 » -2 |
| 9.79 | QSARToolbox | -1 » -2 |
| 9.80 | QSARToolbox | -1 » -2 |
| 9.80 | QSARToolbox | -1 » -2 |
| 9.85 | IUPAC digitized pKa | -1 » -2 |
| 9.92 | QSARToolbox | -1 » -2 |
| 9.95 | IUPAC digitized pKa | -1 » -2 |
| 9.98 | IUPAC digitized pKa | -1 » -2 |
| 11.11 | QSARToolbox | -1 » -2 |
| 11.81 | QSARToolbox | -1 » -2 |
| 11.89 | QSARToolbox | -1 » -2 |