Molecule ID: mol2667

SMILES: COc1ccc2nccc(CC[C@H]3CC[C@H](NC/C=C/c4cc(F)ccc4F)CN3)c2n1

InChI: InChI=1S/C25H28F2N4O/c1-32-24-11-10-23-25(31-24)17(12-14-29-23)4-6-20-7-8-21(16-30-20)28-13-2-3-18-15-19(26)5-9-22(18)27/h2-3,5,9-12,14-15,20-21,28,30H,4,6-8,13,16H2,1H3/b3-2+/t20-,21-/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization