Molecule ID: mol16867

SMILES: COc1ccc(F)cc1CNCCCNc1ccnc2cc(Oc3ccc(C(C)(C)C)cc3)ccc12

InChI: InChI=1S/C30H34FN3O2/c1-30(2,3)22-6-9-24(10-7-22)36-25-11-12-26-27(14-17-34-28(26)19-25)33-16-5-15-32-20-21-18-23(31)8-13-29(21)35-4/h6-14,17-19,32H,5,15-16,20H2,1-4H3,(H,33,34)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization