Molecule ID: mol26142

SMILES: CCN(CC)CCNc1ccnc2cc(O)ccc12

InChI: InChI=1S/C15H21N3O/c1-3-18(4-2)10-9-17-14-7-8-16-15-11-12(19)5-6-13(14)15/h5-8,11,19H,3-4,9-10H2,1-2H3,(H,16,17)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.82 AttenGpKa training set 2 » 1
8.95 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization