Molecule ID: mol2289

SMILES: O=C(NC[C@@H](O)CN1CCC(Oc2ccc(Cl)c(Cl)c2)CC1)c1c[nH]c(=O)cc1C(F)(F)F

InChI: InChI=1S/C21H22Cl2F3N3O4/c22-17-2-1-14(7-18(17)23)33-13-3-5-29(6-4-13)11-12(30)9-28-20(32)15-10-27-19(31)8-16(15)21(24,25)26/h1-2,7-8,10,12-13,30H,3-6,9,11H2,(H,27,31)(H,28,32)/t12-/m1/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization