Molecule ID: mol29980

SMILES: COc1cccnc1CCCCNc1nc(=O)c(Cc2ccc(C)nc2)c[nH]1

InChI: InChI=1S/C21H25N5O2/c1-15-8-9-16(13-24-15)12-17-14-25-21(26-20(17)27)23-10-4-3-6-18-19(28-2)7-5-11-22-18/h5,7-9,11,13-14H,3-4,6,10,12H2,1-2H3,(H2,23,25,26,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.29 AttenGpKa training set 3 » 2
5.39 AttenGpKa training set 2 » 1
6.22 AttenGpKa training set 1 » 0
9.97 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization