Molecule ID: mol30125

SMILES: Nc1cccc(-c2nc3cc4nc(-c5cccc(N)c5)n(-c5ccccc5)c4cc3n2-c2ccccc2)c1

InChI: InChI=1S/C32H24N6/c33-23-11-7-9-21(17-23)31-35-27-19-28-30(20-29(27)37(31)25-13-3-1-4-14-25)38(26-15-5-2-6-16-26)32(36-28)22-10-8-12-24(34)18-22/h1-20H,33-34H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
4.08 AttenGpKa training set 4 » 3
4.88 AttenGpKa training set 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization