Molecule ID: mol20917

SMILES: NC1=N[C@](c2ccc(OC(F)F)cc2)(c2cccc(OCCF)c2)C2=NCC(F)(F)CN12

InChI: InChI=1S/C21H19F5N4O2/c22-8-9-31-16-3-1-2-14(10-16)21(13-4-6-15(7-5-13)32-18(23)24)17-28-11-20(25,26)12-30(17)19(27)29-21/h1-7,10,18H,8-9,11-12H2,(H2,27,29)/t21-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.50 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization