Molecule ID: mol29409
SMILES: O=C(O)CC(NCCNC(CC(=O)O)C(=O)O)C(=O)O
InChI: InChI=1S/C10H16N2O8/c13-7(14)3-5(9(17)18)11-1-2-12-6(10(19)20)4-8(15)16/h5-6,11-12H,1-4H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 3.45 | AttenGpKa training set | -1 » -2 |
| 4.28 | AttenGpKa training set | 0 » -1 |
| 7.52 | AttenGpKa training set | -3 » -4 |
| 11.12 | AttenGpKa training set | -3 » -4 |