Molecule ID: mol2676

SMILES: O=C1COc2ccc(CNC3CCN(CCn4c(=O)cnc5ccc(F)cc54)CC3)nc2N1

InChI: InChI=1S/C23H25FN6O3/c24-15-1-3-18-19(11-15)30(22(32)13-26-18)10-9-29-7-5-16(6-8-29)25-12-17-2-4-20-23(27-17)28-21(31)14-33-20/h1-4,11,13,16,25H,5-10,12,14H2,(H,27,28,31)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization