Molecule ID: mol26211

SMILES: CC1=Nc2nccnc2[C@@H](O)N1

InChI: InChI=1S/C7H8N4O/c1-4-10-6-5(7(12)11-4)8-2-3-9-6/h2-3,7,12H,1H3,(H,9,10,11)/t7-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization