Molecule ID: mol25838

SMILES: COc1ccc(Nc2nc(N)nc(O)n2)cc1OC

InChI: InChI=1S/C11H13N5O3/c1-18-7-4-3-6(5-8(7)19-2)13-10-14-9(12)15-11(17)16-10/h3-5H,1-2H3,(H4,12,13,14,15,16,17)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization