Molecule ID: mol29899

SMILES: COc1ccc2c3c1OC1C(O)C=CC4[C@@H](C2)N(CCC#N)CCC314

InChI: InChI=1S/C20H22N2O3/c1-24-16-6-3-12-11-14-13-4-5-15(23)19-20(13,17(12)18(16)25-19)7-10-22(14)9-2-8-21/h3-6,13-15,19,23H,2,7,9-11H2,1H3/t13?,14-,15?,19?,20?/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.68 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization