Molecule ID: mol29384

SMILES: NC(Cc1ccc(S(N)(=O)=O)cc1)C(=O)O

InChI: InChI=1S/C9H12N2O4S/c10-8(9(12)13)5-6-1-3-7(4-2-6)16(11,14)15/h1-4,8H,5,10H2,(H,12,13)(H2,11,14,15)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization