Molecule ID: mol5759

SMILES: CCN(CC)c1ccc2nc3c(cc(N)c4ccccc43)[o+]c2c1

InChI: InChI=1S/C20H20N3O/c1-3-23(4-2)13-9-10-17-18(11-13)24-19-12-16(21)14-7-5-6-8-15(14)20(19)22-17/h5-12H,3-4,21H2,1-2H3/q+1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
0.44 IUPAC digitized pKa 3 » 2
2.40 IUPAC digitized pKa 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization