Molecule ID: mol11

SMILES: O=C(O)COc1ccc(Cl)cc1Cl

InChI: InChI=1S/C8H6Cl2O3/c9-5-1-2-7(6(10)3-5)13-4-8(11)12/h1-3H,4H2,(H,11,12)

Experimental Macro pKa Values

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Macro pKa value Dataset Assigned charge state transition
2.64 OCHEM 0 » -1
2.64 OCHEM 0 » -1
2.64 OCHEM 0 » -1
2.64 Hunt 0 » -1
2.64 OCHEM 0 » -1
2.64 OCHEM 0 » -1
2.64 AvLiLuMoVe 0 » -1
2.64 Settimo 0 » -1
2.73 Organic Oxygen Acids and Nitrogen Bases 0 » -1
2.73 OCHEM 0 » -1
2.73 OCHEM 0 » -1
2.73 OCHEM 0 » -1
2.73 OCHEM 0 » -1
2.73 AttenGpKa training set 0 » -1
2.77 OCHEM 0 » -1
2.78 QSARToolbox 0 » -1
2.78 IUPAC digitized pKa 0 » -1
2.86 QSARToolbox 0 » -1
2.86 QSARToolbox 0 » -1
2.86 IUPAC digitized pKa 0 » -1
2.87 OCHEM 0 » -1
2.88 OCHEM 0 » -1
2.90 QSARToolbox 0 » -1
2.90 IUPAC digitized pKa 0 » -1
2.90 IUPAC digitized pKa 0 » -1
2.90 QSARToolbox 0 » -1
2.90 QSARToolbox 0 » -1
2.93 IUPAC digitized pKa 0 » -1
4.27 QSARToolbox 0 » -1
4.27 QSARToolbox 0 » -1
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization