Molecule ID: mol2677

SMILES: O=c1ccc2ccc(F)cc2n1CCN1CCC(NCc2cc3c(cn2)OCCO3)CC1

InChI: InChI=1S/C24H27FN4O3/c25-18-3-1-17-2-4-24(30)29(21(17)13-18)10-9-28-7-5-19(6-8-28)26-15-20-14-22-23(16-27-20)32-12-11-31-22/h1-4,13-14,16,19,26H,5-12,15H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization