Molecule ID: mol10325

SMILES: NNC(=O)c1cccc(Cl)c1

InChI: InChI=1S/C7H7ClN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.82 AttenGpKa training set 1 » 0
2.89 IUPAC digitized pKa 1 » 0
11.95 IUPAC digitized pKa 0 » -1
11.96 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization