Molecule ID: mol29444

SMILES: CC(=O)NCC(=O)NC(CS)C(=O)O

InChI: InChI=1S/C7H12N2O4S/c1-4(10)8-2-6(11)9-5(3-14)7(12)13/h5,14H,2-3H2,1H3,(H,8,10)(H,9,11)(H,12,13)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization