Molecule ID: mol671

SMILES: COc1c(N2CCN[C@H](C)C2)c(F)cc2c(=O)c(C(=O)O)cn(C3CC3)c12

InChI: InChI=1S/C19H22FN3O4/c1-10-8-22(6-5-21-10)16-14(20)7-12-15(18(16)27-2)23(11-3-4-11)9-13(17(12)24)19(25)26/h7,9-11,21H,3-6,8H2,1-2H3,(H,25,26)/t10-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.05 Hunt 1 » 0
6.05 Hunt 1 » 0
9.18 Hunt 0 » -1
9.18 Hunt 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization