Molecule ID: mol11749
SMILES: O=C(O)CN(CCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C12H20N2O9/c15-9(16)5-13(6-10(17)18)1-3-23-4-2-14(7-11(19)20)8-12(21)22/h1-8H2,(H,15,16)(H,17,18)(H,19,20)(H,21,22)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.80 | QSARToolbox | 1 » 0 |
| 1.80 | IUPAC digitized pKa | 1 » 0 |
| 2.31 | AttenGpKa training set | 0 » -1 |
| 2.40 | IUPAC digitized pKa | 0 » -1 |
| 2.50 | IUPAC digitized pKa | 0 » -1 |
| 2.76 | IUPAC digitized pKa | 0 » -1 |
| 2.87 | AttenGpKa training set | 0 » -1 |
| 8.67 | IUPAC digitized pKa | -2 » -3 |
| 8.84 | IUPAC digitized pKa | -2 » -3 |
| 8.84 | IUPAC digitized pKa | -2 » -3 |
| 9.16 | IUPAC digitized pKa | -2 » -3 |
| 9.16 | AttenGpKa training set | -2 » -3 |
| 9.47 | IUPAC digitized pKa | -3 » -4 |
| 9.47 | IUPAC digitized pKa | -3 » -4 |
| 9.84 | AttenGpKa training set | -3 » -4 |