Molecule ID: mol29364

SMILES: COc1cc(CC(N)C(=O)O)ccc1O

InChI: InChI=1S/C10H13NO4/c1-15-9-5-6(2-3-8(9)12)4-7(11)10(13)14/h2-3,5,7,12H,4,11H2,1H3,(H,13,14)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.24 AttenGpKa training set 1 » 0
8.89 AttenGpKa training set 0 » -1
10.25 AttenGpKa training set -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization