Molecule ID: mol2679

SMILES: O=c1cnc2cc(F)ccc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1

InChI: InChI=1S/C23H26FN5O3/c24-16-1-2-20-19(11-16)27-15-23(30)29(20)8-7-28-5-3-17(4-6-28)25-13-18-12-21-22(14-26-18)32-10-9-31-21/h1-2,11-12,14-15,17,25H,3-10,13H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization