Molecule ID: mol29482

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

InChI: InChI=1S/C12H19N3O7S/c1-6(16)14-7(12(21)22)2-3-9(17)15-8(5-23)11(20)13-4-10(18)19/h7-8,23H,2-5H2,1H3,(H,13,20)(H,14,16)(H,15,17)(H,18,19)(H,21,22)/t7-,8-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.99 AttenGpKa training set -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization