Molecule ID: mol15017
SMILES: O=C(O)C(NCCNC(C(=O)O)c1ccccc1O)c1ccccc1O
InChI: InChI=1S/C18H20N2O6/c21-13-7-3-1-5-11(13)15(17(23)24)19-9-10-20-16(18(25)26)12-6-2-4-8-14(12)22/h1-8,15-16,19-22H,9-10H2,(H,23,24)(H,25,26)
| Macro pKa value | Dataset | Assigned charge state transition |
|---|---|---|
| 6.32 | Datawarrior | 0 » -1 |
| 6.32 | QSARToolbox | 0 » -1 |
| 8.76 | OCHEM | -1 » -2 |
| 11.68 | Datawarrior | -3 » -4 |
| 12.05 | OCHEM | -3 » -4 |