Molecule ID: mol9806
SMILES: O=C(O)CN(CCO)CC(=O)O
InChI: InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.91 | IUPAC digitized pKa | 1 » 0 |
| 1.96 | QSARToolbox | 1 » 0 |
| 2.05 | QSARToolbox | 1 » 0 |
| 2.16 | IUPAC digitized pKa | 0 » -1 |
| 2.16 | QSARToolbox | 0 » -1 |
| 2.20 | IUPAC digitized pKa | 0 » -1 |
| 2.20 | IUPAC digitized pKa | 0 » -1 |
| 2.20 | AttenGpKa training set | 0 » -1 |
| 2.20 | QSARToolbox | 0 » -1 |
| 2.22 | IUPAC digitized pKa | 0 » -1 |
| 2.44 | IUPAC digitized pKa | 0 » -1 |
| 8.67 | IUPAC digitized pKa | -1 » -2 |
| 8.72 | IUPAC digitized pKa | -1 » -2 |
| 8.72 | IUPAC digitized pKa | -1 » -2 |
| 8.72 | IUPAC digitized pKa | -1 » -2 |
| 8.73 | QSARToolbox | -1 » -2 |
| 8.73 | IUPAC digitized pKa | -1 » -2 |
| 8.73 | AttenGpKa training set | -1 » -2 |
| 8.78 | QSARToolbox | -1 » -2 |
| 9.92 | IUPAC digitized pKa | -1 » -2 |
| 13.70 | IUPAC digitized pKa | -2 » -3 |