Molecule ID: mol20308

SMILES: Cc1nc(N)ncc1CNC(=O)Cn1c(C)cnc(NCC(F)(F)c2ccccc2)c1=O

InChI: InChI=1S/C21H23F2N7O2/c1-13-8-26-18(28-12-21(22,23)16-6-4-3-5-7-16)19(32)30(13)11-17(31)25-9-15-10-27-20(24)29-14(15)2/h3-8,10H,9,11-12H2,1-2H3,(H,25,31)(H,26,28)(H2,24,27,29)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization