Molecule ID: mol29368

SMILES: N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O

InChI: InChI=1S/C6H12N2O3S2/c7-3(1-12)5(9)8-4(2-13)6(10)11/h3-4,12-13H,1-2,7H2,(H,8,9)(H,10,11)/t3-,4-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.65 AttenGpKa training set 1 » 0
7.27 AttenGpKa training set 0 » -1
9.35 AttenGpKa training set -2 » -3
10.85 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization