Molecule ID: mol2678

SMILES: O=C1COc2ccc(CNC3CCN(CCn4c(=O)ccc5ccc(F)cc54)CC3)nc2N1

InChI: InChI=1S/C24H26FN5O3/c25-17-3-1-16-2-6-23(32)30(20(16)13-17)12-11-29-9-7-18(8-10-29)26-14-19-4-5-21-24(27-19)28-22(31)15-33-21/h1-6,13,18,26H,7-12,14-15H2,(H,27,28,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization