Molecule ID: mol563

SMILES: COc1ccc([C@@]2(c3cccc(-c4cncnc4)c3)N=C(C)C(N)=N2)cc1C

InChI: InChI=1S/C22H21N5O/c1-14-9-19(7-8-20(14)28-3)22(26-15(2)21(23)27-22)18-6-4-5-16(10-18)17-11-24-13-25-12-17/h4-13H,1-3H3,(H2,23,27)/t22-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.83 Hunt 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization