Molecule ID: mol22666
SMILES: O=C(O)CN(CC(=O)O)C1CCCCC1N(CC(=O)O)CC(=O)O
InChI: InChI=1S/C14H22N2O8/c17-11(18)5-15(6-12(19)20)9-3-1-2-4-10(9)16(7-13(21)22)8-14(23)24/h9-10H,1-8H2,(H,17,18)(H,19,20)(H,21,22)(H,23,24)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.43 | AttenGpKa training set | 0 » -1 |
| 3.52 | AttenGpKa training set | 0 » -1 |
| 6.12 | AttenGpKa training set | -2 » -3 |
| 6.16 | QSARToolbox | -2 » -3 |
| 11.71 | AttenGpKa training set | -3 » -4 |