Molecule ID: mol17919

SMILES: Cc1ccc(N=C2NCCN2)c(C)c1

InChI: InChI=1S/C11H15N3/c1-8-3-4-10(9(2)7-8)14-11-12-5-6-13-11/h3-4,7H,5-6H2,1-2H3,(H2,12,13,14)

Experimental Macro pKa Values

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

Charge States and Microspecies Visualization