Molecule ID: mol2689

SMILES: O=c1cnc2cc(F)c(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1

InChI: InChI=1S/C23H25F2N5O3/c24-17-10-19-20(11-18(17)25)30(23(31)14-28-19)6-5-29-3-1-15(2-4-29)26-12-16-9-21-22(13-27-16)33-8-7-32-21/h9-11,13-15,26H,1-8,12H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization