Molecule ID: mol25852

SMILES: CC[N+](C)(CC)CCNc1cc(C)nc(Nc2ccc(Cl)cc2)n1

InChI: InChI=1S/C18H27ClN5/c1-5-24(4,6-2)12-11-20-17-13-14(3)21-18(23-17)22-16-9-7-15(19)8-10-16/h7-10,13H,5-6,11-12H2,1-4H3,(H2,20,21,22,23)/q+1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.65 QSARToolbox 2 » 1
6.80 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization