Molecule ID: mol16070

SMILES: c1ccc(CN2CCN(CCCc3c[nH]c4ccc(-n5cnnc5)cc34)CC2)cc1

InChI: InChI=1S/C24H28N6/c1-2-5-20(6-3-1)17-29-13-11-28(12-14-29)10-4-7-21-16-25-24-9-8-22(15-23(21)24)30-18-26-27-19-30/h1-3,5-6,8-9,15-16,18-19,25H,4,7,10-14,17H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization