Molecule ID: mol20566

SMILES: C[C@]1(c2cc(NC(=O)c3ccc(Cl)cn3)ccc2F)N=C(N)OCC1(F)F

InChI: InChI=1S/C17H14ClF3N4O2/c1-16(17(20,21)8-27-15(22)25-16)11-6-10(3-4-12(11)19)24-14(26)13-5-2-9(18)7-23-13/h2-7H,8H2,1H3,(H2,22,25)(H,24,26)/t16-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.30 OCHEM 1 » 0
6.30 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization