Molecule ID: mol25854

SMILES: CCN(CC)CCNc1cc(C)nc(NC(=N)Nc2ccc(Cl)cc2)n1

InChI: InChI=1S/C18H26ClN7/c1-4-26(5-2)11-10-21-16-12-13(3)22-18(24-16)25-17(20)23-15-8-6-14(19)7-9-15/h6-9,12H,4-5,10-11H2,1-3H3,(H4,20,21,22,23,24,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.90 QSARToolbox 3 » 2
1.90 AttenGpKa training set 3 » 2
8.33 AttenGpKa training set 2 » 1
9.80 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization