Molecule ID: mol30025

SMILES: Cc1ccc(Cc2c[nH]c(NCCSCc3ccc(CN(C)C)o3)nc2=O)cn1

InChI: InChI=1S/C21H27N5O2S/c1-15-4-5-16(11-23-15)10-17-12-24-21(25-20(17)27)22-8-9-29-14-19-7-6-18(28-19)13-26(2)3/h4-7,11-12H,8-10,13-14H2,1-3H3,(H2,22,24,25,27)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.83 AttenGpKa training set 3 » 2
5.93 AttenGpKa training set 2 » 1
8.27 AttenGpKa training set 1 » 0
9.64 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization