Molecule ID: mol26178

SMILES: CCN(CC)CCNc1ccnc2cc(Br)ccc12

InChI: InChI=1S/C15H20BrN3/c1-3-19(4-2)10-9-18-14-7-8-17-15-11-12(16)5-6-13(14)15/h5-8,11H,3-4,9-10H2,1-2H3,(H,17,18)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization