Molecule ID: mol19807

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

InChI: InChI=1S/C17H15ClF2N4O2/c1-17(16(20)26-8-14(21)24-17)11-6-10(3-4-12(11)19)23-15(25)13-5-2-9(18)7-22-13/h2-7,16H,8H2,1H3,(H2,21,24)(H,23,25)/t16-,17+/m0/s1

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization