Molecule ID: mol19456

SMILES: CCOc1cc(CN2CCC(NC(=O)c3cncc(C)c3)CC2)cc(OCC)c1-c1ccc(F)cc1

InChI: InChI=1S/C29H34FN3O3/c1-4-35-26-15-21(16-27(36-5-2)28(26)22-6-8-24(30)9-7-22)19-33-12-10-25(11-13-33)32-29(34)23-14-20(3)17-31-18-23/h6-9,14-18,25H,4-5,10-13,19H2,1-3H3,(H,32,34)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization