Molecule ID: mol6

SMILES: O=C(O)c1nc(Cl)ccc1Cl

InChI: InChI=1S/C6H3Cl2NO2/c7-3-1-2-4(8)9-5(3)6(10)11/h1-2H,(H,10,11)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.32 QSARToolbox 0 » -1
2.32 QSARToolbox 0 » -1
2.32 OCHEM 0 » -1
2.32 OCHEM 0 » -1
2.32 Hunt 0 » -1
2.32 AvLiLuMoVe 0 » -1
2.32 Settimo 0 » -1
2.32 AttenGpKa training set 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization