Molecule ID: mol25456

SMILES: Nc1c(C(=O)O)ncn1CC(=O)O

InChI: InChI=1S/C6H7N3O4/c7-5-4(6(12)13)8-2-9(5)1-3(10)11/h2H,1,7H2,(H,10,11)(H,12,13)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization