Molecule ID: mol2613

SMILES: Cc1cn(C[C@H]2CN(c3ccc(-n4cnc(CO)c4)c(F)c3)C(=O)O2)nn1

InChI: InChI=1S/C17H17FN6O3/c1-11-5-23(21-20-11)7-14-8-24(17(26)27-14)13-2-3-16(15(18)4-13)22-6-12(9-25)19-10-22/h2-6,10,14,25H,7-9H2,1H3/t14-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization