Molecule ID: mol19898

SMILES: COc1ccc(CCNCC(O)COc2ccc(-c3nc(C)c(C)[nH]3)cc2)cc1OC

InChI: InChI=1S/C24H31N3O4/c1-16-17(2)27-24(26-16)19-6-8-21(9-7-19)31-15-20(28)14-25-12-11-18-5-10-22(29-3)23(13-18)30-4/h5-10,13,20,25,28H,11-12,14-15H2,1-4H3,(H,26,27)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization