Molecule ID: mol2644

SMILES: COc1ccc2ncc(F)c(NC(=O)[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CN3)c2n1

InChI: InChI=1S/C23H25FN6O4/c1-32-20-5-4-16-22(29-20)21(15(24)11-28-16)30-23(31)17-3-2-13(9-27-17)25-10-14-8-18-19(12-26-14)34-7-6-33-18/h4-5,8,11-13,17,25,27H,2-3,6-7,9-10H2,1H3,(H,28,30,31)/t13-,17+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization