Molecule ID: mol18322

SMILES: c1cc2cc(-c3ccc(-c4cc5ccc(C6=NCCN6)cc5[nH]4)cc3)[nH]c2cc1C1=NCCN1

InChI: InChI=1S/C28H24N6/c1-2-18(24-14-20-6-8-22(16-26(20)34-24)28-31-11-12-32-28)4-3-17(1)23-13-19-5-7-21(15-25(19)33-23)27-29-9-10-30-27/h1-8,13-16,33-34H,9-12H2,(H,29,30)(H,31,32)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.60 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization