Molecule ID: mol25641

SMILES: CCC[C@H]1CC(c2cnc[nH]2)CC[C@@H]1OC(=O)/C=C/c1ccccc1

InChI: InChI=1S/C21H26N2O2/c1-2-6-18-13-17(19-14-22-15-23-19)10-11-20(18)25-21(24)12-9-16-7-4-3-5-8-16/h3-5,7-9,12,14-15,17-18,20H,2,6,10-11,13H2,1H3,(H,22,23)/b12-9+/t17?,18-,20-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization