Molecule ID: mol22489

SMILES: C/C(=N\O)C(=O)N[C@H](C(=O)O)c1ccccc1

InChI: InChI=1S/C11H12N2O4/c1-7(13-17)10(14)12-9(11(15)16)8-5-3-2-4-6-8/h2-6,9,17H,1H3,(H,12,14)(H,15,16)/b13-7+/t9-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization