Molecule ID: mol26348

SMILES: Cc1ncnc2c1NC(O)C(Cc1ncnc3c1NC(O)C(O)N3)N2

InChI: InChI=1S/C14H18N8O3/c1-5-8-10(17-3-15-5)19-7(12(23)20-8)2-6-9-11(18-4-16-6)22-14(25)13(24)21-9/h3-4,7,12-14,20-21,23-25H,2H2,1H3,(H,15,17,19)(H,16,18,22)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization