Molecule ID: mol16294

SMILES: Cc1nnc2n1-c1ccc(Cl)cc1C(c1ccccc1Cl)=NC2

InChI: InChI=1S/C17H12Cl2N4/c1-10-21-22-16-9-20-17(12-4-2-3-5-14(12)19)13-8-11(18)6-7-15(13)23(10)16/h2-8H,9H2,1H3

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.52 QSARToolbox 2 » 1
2.30 Baltruschat ChEMBL 2 » 1
6.20 Baltruschat ChEMBL 1 » 0
6.50 OCHEM 1 » 0
6.50 Baltruschat ChEMBL 1 » 0
6.50 Baltruschat ChEMBL 1 » 0
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization