Molecule ID: mol316

SMILES: FC(F)(Cc1c[nH]c2ccc(-n3cnnc3)cc12)CN1CCC(Cc2ccccc2)CC1

InChI: InChI=1S/C25H27F2N5/c26-25(27,16-31-10-8-20(9-11-31)12-19-4-2-1-3-5-19)14-21-15-28-24-7-6-22(13-23(21)24)32-17-29-30-18-32/h1-7,13,15,17-18,20,28H,8-12,14,16H2

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
6.70 OCHEM 1 » 0
6.70 OCHEM 1 » 0
6.70 Baltruschat ChEMBL 1 » 0
6.70 Settimo 1 » 0
6.70 AttenGpKa training set 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization