Molecule ID: mol2680

SMILES: O=C1COc2ccc(CN[C@H]3CC[C@H](CCc4c(Cl)cnc5ccc(F)cc45)NC3)nc2N1

InChI: InChI=1S/C24H25ClFN5O2/c25-20-12-29-21-7-1-14(26)9-19(21)18(20)6-4-15-2-3-16(10-27-15)28-11-17-5-8-22-24(30-17)31-23(32)13-33-22/h1,5,7-9,12,15-16,27-28H,2-4,6,10-11,13H2,(H,30,31,32)/t15-,16+/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization