Molecule ID: mol29483

SMILES: NCC(=O)NC(CSSCC(NC(=O)CN)C(=O)O)C(=O)O

InChI: InChI=1S/C10H18N4O6S2/c11-1-7(15)13-5(9(17)18)3-21-22-4-6(10(19)20)14-8(16)2-12/h5-6H,1-4,11-12H2,(H,13,15)(H,14,16)(H,17,18)(H,19,20)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization