Molecule ID: mol2805

SMILES: CCCCC(=O)N1CCC(CNc2nc3c(s2)CCOc2ccc(F)cc2-3)CC1

InChI: InChI=1S/C22H28FN3O2S/c1-2-3-4-20(27)26-10-7-15(8-11-26)14-24-22-25-21-17-13-16(23)5-6-18(17)28-12-9-19(21)29-22/h5-6,13,15H,2-4,7-12,14H2,1H3,(H,24,25)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
3.69 Novartis 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization