Molecule ID: mol17846

SMILES: COc1cncc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)c1

InChI: InChI=1S/C21H22N6O2/c1-29-14-7-13(9-23-10-14)19-24-6-3-16(27-19)17-8-15-18(26-17)21(12-25-20(15)28)4-2-5-22-11-21/h3,6-10,22,26H,2,4-5,11-12H2,1H3,(H,25,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization