Molecule ID: mol20821

SMILES: Nc1ncnc2c1c(Oc1cccc(Cl)c1)nn2CC1CCNCC1(F)F

InChI: InChI=1S/C17H17ClF2N6O/c18-11-2-1-3-12(6-11)27-16-13-14(21)23-9-24-15(13)26(25-16)7-10-4-5-22-8-17(10,19)20/h1-3,6,9-10,22H,4-5,7-8H2,(H2,21,23,24)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization