Molecule ID: mol290

SMILES: FC1(Cc2ccccc2)CCN(CCCc2c[nH]c3ccc(-n4cnnc4)cc23)CC1

InChI: InChI=1S/C25H28FN5/c26-25(16-20-5-2-1-3-6-20)10-13-30(14-11-25)12-4-7-21-17-27-24-9-8-22(15-23(21)24)31-18-28-29-19-31/h1-3,5-6,8-9,15,17-19,27H,4,7,10-14,16H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization