Molecule ID: mol29474

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

InChI: InChI=1S/C9H15N3O5S/c1-5(13)10-2-7(14)11-3-8(15)12-6(4-18)9(16)17/h6,18H,2-4H2,1H3,(H,10,13)(H,11,14)(H,12,15)(H,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization