Molecule ID: mol12224

SMILES: O=C(O)CN(CC(=O)O)[C@@H]1Cc2ccccc2C[C@H]1N(CC(=O)O)CC(=O)O

InChI: InChI=1S/C18H22N2O8/c21-15(22)7-19(8-16(23)24)13-5-11-3-1-2-4-12(11)6-14(13)20(9-17(25)26)10-18(27)28/h1-4,13-14H,5-10H2,(H,21,22)(H,23,24)(H,25,26)(H,27,28)/t13-,14-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.20 IUPAC digitized pKa -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization