Molecule ID: mol18456

SMILES: CNc1ccnc(N2CCc3ccccc3C2)c1

InChI: InChI=1S/C15H17N3/c1-16-14-6-8-17-15(10-14)18-9-7-12-4-2-3-5-13(12)11-18/h2-6,8,10H,7,9,11H2,1H3,(H,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
8.80 Baltruschat ChEMBL 1 » 0
8.90 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization