Molecule ID: mol11993
SMILES: O=C(O)CN(CCOCCOCCN(CC(=O)O)CC(=O)O)CC(=O)O
InChI: InChI=1S/C14H24N2O10/c17-11(18)7-15(8-12(19)20)1-3-25-5-6-26-4-2-16(9-13(21)22)10-14(23)24/h1-10H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 1.15 | IUPAC digitized pKa | 1 » 0 |
| 2.00 | IUPAC digitized pKa | 2 » 1 |
| 2.00 | QSARToolbox | 2 » 1 |
| 2.36 | AttenGpKa training set | -1 » -2 |
| 2.40 | IUPAC digitized pKa | -1 » -2 |
| 2.40 | IUPAC digitized pKa | -1 » -2 |
| 2.50 | IUPAC digitized pKa | -1 » -2 |
| 2.65 | IUPAC digitized pKa | -1 » -2 |
| 2.65 | QSARToolbox | -1 » -2 |
| 2.87 | AttenGpKa training set | -1 » -2 |
| 8.40 | IUPAC digitized pKa | -2 » -3 |
| 8.67 | IUPAC digitized pKa | -2 » -3 |
| 8.85 | IUPAC digitized pKa | -2 » -3 |
| 8.85 | QSARToolbox | -2 » -3 |
| 8.94 | IUPAC digitized pKa | -2 » -3 |
| 9.20 | AttenGpKa training set | -2 » -3 |
| 9.22 | IUPAC digitized pKa | -2 » -3 |
| 9.46 | IUPAC digitized pKa | -2 » -3 |
| 9.83 | AttenGpKa training set | -2 » -3 |