Molecule ID: mol30017

SMILES: CN1CC2C[C@@H]3[C@H](C[C@@H](CNC(=O)OCc4ccccc4)CN3C)c3cccc1c32

InChI: InChI=1S/C25H31N3O2/c1-27-14-18(13-26-25(29)30-16-17-7-4-3-5-8-17)11-21-20-9-6-10-22-24(20)19(12-23(21)27)15-28(22)2/h3-10,18-19,21,23H,11-16H2,1-2H3,(H,26,29)/t18-,19?,21+,23+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization