Molecule ID: mol161

SMILES: O=c1n(CCCN2CCN(c3cccc(Cl)c3)CC2)nc2ccccn12

InChI: InChI=1S/C19H22ClN5O/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25/h1-3,5-7,9,15H,4,8,10-14H2

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization