Molecule ID: mol18465

SMILES: O=C(Nc1ccc(NC2=NCCN2)cc1)Nc1ccc(NC2=NCCN2)cc1

InChI: InChI=1S/C19H22N8O/c28-19(26-15-5-1-13(2-6-15)24-17-20-9-10-21-17)27-16-7-3-14(4-8-16)25-18-22-11-12-23-18/h1-8H,9-12H2,(H2,20,21,24)(H2,22,23,25)(H2,26,27,28)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
10.34 Baltruschat ChEMBL 1 » 0
10.34 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization