Molecule ID: mol12820

SMILES: O=C1NC(=O)c2cc(Cl)ccc21

InChI: InChI=1S/C8H4ClNO2/c9-4-1-2-5-6(3-4)8(12)10-7(5)11/h1-3H,(H,10,11,12)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
9.46 AttenGpKa training set 0 » -1
9.48 OCHEM 0 » -1
9.48 Datawarrior 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization