Molecule ID: mol18253

SMILES: C/C(=N\N=C(/S)N/N=C(\S)Nc1ccc(C(F)(F)F)cc1)c1ccccn1

InChI: InChI=1S/C16H15F3N6S2/c1-10(13-4-2-3-9-20-13)22-24-15(27)25-23-14(26)21-12-7-5-11(6-8-12)16(17,18)19/h2-9H,1H3,(H2,21,23,26)(H2,24,25,27)/b22-10+

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization