Molecule ID: mol18156

SMILES: CCOc1ccc(NC(=O)c2cn3c(C)c(C)nc3c3c2CCC(c2ccccc2)O3)cc1

InChI: InChI=1S/C27H27N3O3/c1-4-32-21-12-10-20(11-13-21)29-27(31)23-16-30-18(3)17(2)28-26(30)25-22(23)14-15-24(33-25)19-8-6-5-7-9-19/h5-13,16,24H,4,14-15H2,1-3H3,(H,29,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization