Molecule ID: mol14786
SMILES: O=C(O)CN(CC(=O)O)Cc1cc(Cl)cc(CN(CC(=O)O)CC(=O)O)c1O
InChI: InChI=1S/C16H19ClN2O9/c17-11-1-9(3-18(5-12(20)21)6-13(22)23)16(28)10(2-11)4-19(7-14(24)25)8-15(26)27/h1-2,28H,3-8H2,(H,20,21)(H,22,23)(H,24,25)(H,26,27)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 2.00 | Datawarrior | 2 » 1 |
| 2.00 | OCHEM | 2 » 1 |
| 2.00 | QSARToolbox | 2 » 1 |
| 2.20 | Datawarrior | 2 » 1 |
| 6.27 | Datawarrior | -2 » -3 |
| 11.60 | Datawarrior | -4 » -5 |