Molecule ID: mol19904

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

InChI: InChI=1S/C25H33N3O4/c1-17(2)22-15-27-25(28-22)19-6-8-21(9-7-19)32-16-20(29)14-26-12-11-18-5-10-23(30-3)24(13-18)31-4/h5-10,13,15,17,20,26,29H,11-12,14,16H2,1-4H3,(H,27,28)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization