Molecule ID: mol30061

SMILES: Cc1ccc(Cc2c[nH]c(NCCCCc3ncc(Br)cc3C)nc2=O)cn1

InChI: InChI=1S/C21H24BrN5O/c1-14-9-18(22)13-25-19(14)5-3-4-8-23-21-26-12-17(20(28)27-21)10-16-7-6-15(2)24-11-16/h6-7,9,11-13H,3-5,8,10H2,1-2H3,(H2,23,26,27,28)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.09 AttenGpKa training set 3 » 2
4.06 AttenGpKa training set 2 » 1
6.13 AttenGpKa training set 1 » 0
9.93 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization