Molecule ID: SM23

SMILES: CCOC(=O)c1ccc(Nc2cc(C)nc(Nc3ccc(C(=O)OCC)cc3)n2)cc1

InChI: InChI=1S/C23H24N4O4/c1-4-30-21(28)16-6-10-18(11-7-16)25-20-14-15(3)24-23(27-20)26-19-12-8-17(9-13-19)22(29)31-5-2/h6-14H,4-5H2,1-3H3,(H2,24,25,26,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.45 SAMPL6 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization