Molecule ID: mol16940

SMILES: COc1ccc(F)cc1CNCCCNc1ccnc2cc(Cc3ccc(F)cc3)ccc12

InChI: InChI=1S/C27H27F2N3O/c1-33-27-10-8-23(29)17-21(27)18-30-12-2-13-31-25-11-14-32-26-16-20(5-9-24(25)26)15-19-3-6-22(28)7-4-19/h3-11,14,16-17,30H,2,12-13,15,18H2,1H3,(H,31,32)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization