Molecule ID: mol17170

SMILES: Cc1cc(C)nc(Nc2cc(NC[C@@H](N)C(F)(F)F)cnc2C(N)=O)c1

InChI: InChI=1S/C16H19F3N6O/c1-8-3-9(2)24-13(4-8)25-11-5-10(6-23-14(11)15(21)26)22-7-12(20)16(17,18)19/h3-6,12,22H,7,20H2,1-2H3,(H2,21,26)(H,24,25)/t12-/m1/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
5.10 OCHEM 2 » 1
5.10 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization