Molecule ID: mol2621

SMILES: C[C@@H]1CN=C2c3c(nn(Cc4ccnc5ccc(Cl)cc45)c3-c3cc(C#N)cn3C)N(CC3CC3)C(=O)N21

InChI: InChI=1S/C28H25ClN8O/c1-16-12-32-26-24-25(23-9-18(11-30)13-34(23)2)36(15-19-7-8-31-22-6-5-20(29)10-21(19)22)33-27(24)35(14-17-3-4-17)28(38)37(16)26/h5-10,13,16-17H,3-4,12,14-15H2,1-2H3/t16-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.84 Manchester 2 » 1
5.46 Manchester 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization