Molecule ID: mol35982

SMILES: O=C(O)C1=C(N=Nc2ccc(Cl)cc2)C(=O)NC(=O)/C1=N\Nc1ccc(Cl)cc1

InChI: InChI=1S/C18H11Cl2N5O4/c19-9-1-5-11(6-2-9)22-24-14-13(18(28)29)15(17(27)21-16(14)26)25-23-12-7-3-10(20)4-8-12/h1-8,22H,(H,28,29)(H,21,26,27)/b24-14-,25-23?

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
7.60 QSARToolbox -2 » -3
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization