Molecule ID: mol16931

SMILES: CCC(CC)c1ccc2c(NCCCNCc3cc(F)ccc3OC)ccnc2c1

InChI: InChI=1S/C25H32FN3O/c1-4-18(5-2)19-7-9-22-23(11-14-29-24(22)16-19)28-13-6-12-27-17-20-15-21(26)8-10-25(20)30-3/h7-11,14-16,18,27H,4-6,12-13,17H2,1-3H3,(H,28,29)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.47 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization