Molecule ID: mol8529

SMILES: CC(=O)NCC(=O)NCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCC(=O)O

InChI: InChI=1S/C14H20N6O6/c1-8(21)16-4-11(22)17-5-12(23)20-10(2-9-3-15-7-19-9)14(26)18-6-13(24)25/h3,7,10H,2,4-6H2,1H3,(H,15,19)(H,16,21)(H,17,22)(H,18,26)(H,20,23)(H,24,25)/t10-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.29 IUPAC digitized pKa 1 » 0
6.90 IUPAC digitized pKa 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization