Molecule ID: mol31444

SMILES: N[C@@H](Cc1ccc(O)c(O)c1)C(=O)NO

InChI: InChI=1S/C9H12N2O4/c10-6(9(14)11-15)3-5-1-2-7(12)8(13)4-5/h1-2,4,6,12-13,15H,3,10H2,(H,11,14)/t6-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization