Molecule ID: mol18391

SMILES: O=C(CC1CCN(Cc2ccn(-c3ccc(C(F)(F)F)cn3)c2)CC1)NC(c1ccc(F)cc1)c1ccc(F)cc1

InChI: InChI=1S/C31H29F5N4O/c32-26-6-1-23(2-7-26)30(24-3-8-27(33)9-4-24)38-29(41)17-21-11-14-39(15-12-21)19-22-13-16-40(20-22)28-10-5-25(18-37-28)31(34,35)36/h1-10,13,16,18,20-21,30H,11-12,14-15,17,19H2,(H,38,41)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization