Molecule ID: mol180

SMILES: NCC(=O)O

InChI: InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
1.96 QSARToolbox 1 » 0
2.23 IUPAC digitized pKa 1 » 0
2.24 IUPAC digitized pKa 1 » 0
2.27 IUPAC digitized pKa 1 » 0
2.28 QSARToolbox 1 » 0
2.28 QSARToolbox 1 » 0
2.29 IUPAC digitized pKa 1 » 0
2.30 OCHEM 1 » 0
2.30 Baltruschat ChEMBL 1 » 0
2.31 IUPAC digitized pKa 1 » 0
2.31 IUPAC digitized pKa 1 » 0
2.31 IUPAC digitized pKa 1 » 0
2.32 IUPAC digitized pKa 1 » 0
2.32 IUPAC digitized pKa 1 » 0
2.32 IUPAC digitized pKa 1 » 0
2.32 IUPAC digitized pKa 1 » 0
2.32 IUPAC digitized pKa 1 » 0
2.32 IUPAC digitized pKa 1 » 0
2.33 IUPAC digitized pKa 1 » 0
2.33 OCHEM 1 » 0
2.33 QSARToolbox 1 » 0
2.33 QSARToolbox 1 » 0
2.33 QSARToolbox 1 » 0
2.33 QSARToolbox 1 » 0
2.33 IUPAC digitized pKa 1 » 0
2.33 IUPAC digitized pKa 1 » 0
2.33 IUPAC digitized pKa 1 » 0
2.33 IUPAC digitized pKa 1 » 0
2.33 IUPAC digitized pKa 1 » 0
2.34 IUPAC digitized pKa 1 » 0
2.34 QSARToolbox 1 » 0
2.34 IUPAC digitized pKa 1 » 0
2.34 QSARToolbox 1 » 0
2.34 QSARToolbox 1 » 0
2.34 QSARToolbox 1 » 0
2.34 IUPAC digitized pKa 1 » 0
2.35 QSARToolbox 1 » 0
2.35 QSARToolbox 1 » 0
2.35 QSARToolbox 1 » 0
2.35 QSARToolbox 1 » 0
2.35 QSARToolbox 1 » 0
2.35 QSARToolbox 1 » 0
2.35 QSARToolbox 1 » 0
2.35 IUPAC digitized pKa 1 » 0
2.35 Datawarrior 1 » 0
2.35 OCHEM 1 » 0
2.35 OCHEM 1 » 0
2.35 AttenGpKa training set 1 » 0
2.35 IUPAC digitized pKa 1 » 0
2.35 IUPAC digitized pKa 1 » 0
2.36 OCHEM 1 » 0
2.36 QSARToolbox 1 » 0
2.36 QSARToolbox 1 » 0
2.36 Datawarrior 1 » 0
2.36 IUPAC digitized pKa 1 » 0
2.36 IUPAC digitized pKa 1 » 0
2.37 QSARToolbox 1 » 0
2.37 IUPAC digitized pKa 1 » 0
2.38 IUPAC digitized pKa 1 » 0
2.38 IUPAC digitized pKa 1 » 0
2.38 IUPAC digitized pKa 1 » 0
2.40 IUPAC digitized pKa 1 » 0
2.40 IUPAC digitized pKa 1 » 0
2.41 IUPAC digitized pKa 1 » 0
2.41 IUPAC digitized pKa 1 » 0
2.42 IUPAC digitized pKa 1 » 0
2.43 IUPAC digitized pKa 1 » 0
2.43 QSARToolbox 1 » 0
2.43 QSARToolbox 1 » 0
2.43 QSARToolbox 1 » 0
2.43 QSARToolbox 1 » 0
2.46 IUPAC digitized pKa 1 » 0
2.47 IUPAC digitized pKa 1 » 0
2.48 IUPAC digitized pKa 1 » 0
2.54 QSARToolbox 1 » 0
2.54 QSARToolbox 1 » 0
2.78 IUPAC digitized pKa 1 » 0
3.62 QSARToolbox 1 » 0
3.62 QSARToolbox 1 » 0
3.75 QSARToolbox 1 » 0
3.75 QSARToolbox 1 » 0
4.15 QSARToolbox 1 » 0
4.15 QSARToolbox 1 » 0
4.22 QSARToolbox 1 » 0
4.22 QSARToolbox 1 » 0
4.30 AttenGpKa training set 1 » 0
7.86 AttenGpKa training set 0 » -1
8.98 IUPAC digitized pKa 0 » -1
9.00 IUPAC digitized pKa 0 » -1
9.00 QSARToolbox 0 » -1
9.00 QSARToolbox 0 » -1
9.19 IUPAC digitized pKa 0 » -1
9.21 QSARToolbox 0 » -1
9.21 QSARToolbox 0 » -1
9.21 IUPAC digitized pKa 0 » -1
9.26 QSARToolbox 0 » -1
9.26 QSARToolbox 0 » -1
9.28 IUPAC digitized pKa 0 » -1
9.29 IUPAC digitized pKa 0 » -1
9.30 IUPAC digitized pKa 0 » -1
9.30 IUPAC digitized pKa 0 » -1
9.41 IUPAC digitized pKa 0 » -1
9.41 IUPAC digitized pKa 0 » -1
9.44 QSARToolbox 0 » -1
9.44 QSARToolbox 0 » -1
9.44 IUPAC digitized pKa 0 » -1
9.45 IUPAC digitized pKa 0 » -1
9.46 QSARToolbox 0 » -1
9.46 QSARToolbox 0 » -1
9.52 QSARToolbox 0 » -1
9.52 QSARToolbox 0 » -1
9.53 IUPAC digitized pKa 0 » -1
9.53 IUPAC digitized pKa 0 » -1
9.53 IUPAC digitized pKa 0 » -1
9.60 IUPAC digitized pKa 0 » -1
9.60 OCHEM 0 » -1
9.60 QSARToolbox 0 » -1
9.62 QSARToolbox 0 » -1
9.62 QSARToolbox 0 » -1
9.62 IUPAC digitized pKa 0 » -1
9.62 IUPAC digitized pKa 0 » -1
9.65 IUPAC digitized pKa 0 » -1
9.65 IUPAC digitized pKa 0 » -1
9.65 Datawarrior 0 » -1
9.65 IUPAC digitized pKa 0 » -1
9.65 QSARToolbox 0 » -1
9.66 OCHEM 0 » -1
9.66 IUPAC digitized pKa 0 » -1
9.67 Datawarrior 0 » -1
9.68 QSARToolbox 0 » -1
9.68 QSARToolbox 0 » -1
9.69 IUPAC digitized pKa 0 » -1
9.70 IUPAC digitized pKa 0 » -1
9.74 QSARToolbox 0 » -1
9.74 QSARToolbox 0 » -1
9.75 IUPAC digitized pKa 0 » -1
9.75 IUPAC digitized pKa 0 » -1
9.76 IUPAC digitized pKa 0 » -1
9.76 QSARToolbox 0 » -1
9.76 QSARToolbox 0 » -1
9.77 AttenGpKa training set 0 » -1
9.78 IUPAC digitized pKa 0 » -1
9.78 IUPAC digitized pKa 0 » -1
9.78 IUPAC digitized pKa 0 » -1
9.78 QSARToolbox 0 » -1
9.78 QSARToolbox 0 » -1
9.78 QSARToolbox 0 » -1
9.78 IUPAC digitized pKa 0 » -1
9.78 OCHEM 0 » -1
9.78 OCHEM 0 » -1
9.79 IUPAC digitized pKa 0 » -1
9.80 IUPAC digitized pKa 0 » -1
9.80 OCHEM 0 » -1
9.80 Settimo 0 » -1
9.80 QSARToolbox 0 » -1
9.84 QSARToolbox 0 » -1
9.84 QSARToolbox 0 » -1
9.91 IUPAC digitized pKa 0 » -1
9.91 IUPAC digitized pKa 0 » -1
9.91 QSARToolbox 0 » -1
9.92 QSARToolbox 0 » -1
9.92 QSARToolbox 0 » -1
9.95 QSARToolbox 0 » -1
9.95 QSARToolbox 0 » -1
9.97 IUPAC digitized pKa 0 » -1
10.05 IUPAC digitized pKa 0 » -1
10.05 IUPAC digitized pKa 0 » -1
10.10 IUPAC digitized pKa 0 » -1
10.19 IUPAC digitized pKa 0 » -1
10.21 IUPAC digitized pKa 0 » -1
10.25 IUPAC digitized pKa 0 » -1
10.26 IUPAC digitized pKa 0 » -1
10.34 IUPAC digitized pKa 0 » -1
10.36 IUPAC digitized pKa 0 » -1
11.52 QSARToolbox 0 » -1
11.52 QSARToolbox 0 » -1
11.59 QSARToolbox 0 » -1
11.59 QSARToolbox 0 » -1
11.64 QSARToolbox 0 » -1
11.64 QSARToolbox 0 » -1
11.73 QSARToolbox 0 » -1
11.73 QSARToolbox 0 » -1
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Charge States and Microspecies Visualization