Molecule ID: mol564

SMILES: CC1=N[C@](c2cccc(-c3cncc(Cl)c3)c2)(C2CC2)N=C1N

InChI: InChI=1S/C18H17ClN4/c1-11-17(20)23-18(22-11,14-5-6-14)15-4-2-3-12(7-15)13-8-16(19)10-21-9-13/h2-4,7-10,14H,5-6H2,1H3,(H2,20,23)/t18-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.04 Hunt 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization