Molecule ID: mol20424

SMILES: COc1ccc2nc3cc(Cl)ccc3c(NCCN)c2c1

InChI: InChI=1S/C16H16ClN3O/c1-21-11-3-5-14-13(9-11)16(19-7-6-18)12-4-2-10(17)8-15(12)20-14/h2-5,8-9H,6-7,18H2,1H3,(H,19,20)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.94 Baltruschat ChEMBL 2 » 1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization