Molecule ID: mol2640

SMILES: COc1ccc2ncc(F)c(CC[C@@H]3CC[C@@H](NCc4cc5c(cn4)OCCO5)CO3)c2n1

InChI: InChI=1S/C24H27FN4O4/c1-30-23-7-6-20-24(29-23)18(19(25)12-28-20)5-4-17-3-2-15(14-33-17)26-11-16-10-21-22(13-27-16)32-9-8-31-21/h6-7,10,12-13,15,17,26H,2-5,8-9,11,14H2,1H3/t15-,17+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization