Molecule ID: mol18473

SMILES: O=C(Nc1ccc(NC2=NCCN2)cc1)c1ccc(NC2=NCCN2)cc1

InChI: InChI=1S/C19H21N7O/c27-17(13-1-3-15(4-2-13)25-18-20-9-10-21-18)24-14-5-7-16(8-6-14)26-19-22-11-12-23-19/h1-8H,9-12H2,(H,24,27)(H2,20,21,25)(H2,22,23,26)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization