Molecule ID: mol17847

SMILES: COCCCOc1ccc(-c2nccc(-c3cc4c([nH]3)C3(CCCNC3)CNC4=O)n2)cn1

InChI: InChI=1S/C24H28N6O3/c1-32-10-3-11-33-20-5-4-16(13-27-20)22-26-9-6-18(30-22)19-12-17-21(29-19)24(15-28-23(17)31)7-2-8-25-14-24/h4-6,9,12-13,25,29H,2-3,7-8,10-11,14-15H2,1H3,(H,28,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization