Molecule ID: mol162

SMILES: CN1CCCC(n2nc(Cc3ccc(Cl)cc3)c3ccccc3c2=O)CC1

InChI: InChI=1S/C22H24ClN3O/c1-25-13-4-5-18(12-14-25)26-22(27)20-7-3-2-6-19(20)21(24-26)15-16-8-10-17(23)11-9-16/h2-3,6-11,18H,4-5,12-15H2,1H3

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization