Molecule ID: mol5479

SMILES: N[C@@H](Cc1ccc(O)cc1)C(=O)O

InChI: InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1

Experimental Macro pKa Values

Download: TSV JSON SMILES SDF
Macro pKa value Dataset Assigned charge state transition
2.06 OCHEM 1 » 0
2.06 OCHEM 1 » 0
2.06 OCHEM 1 » 0
2.18 IUPAC digitized pKa 1 » 0
2.20 OCHEM 1 » 0
2.20 OCHEM 1 » 0
2.20 OCHEM 1 » 0
2.20 QSARToolbox 1 » 0
2.20 QSARToolbox 1 » 0
2.20 QSARToolbox 1 » 0
2.20 QSARToolbox 1 » 0
2.20 QSARToolbox 1 » 0
2.25 IUPAC digitized pKa 1 » 0
2.27 AttenGpKa training set 1 » 0
2.34 QSARToolbox 1 » 0
2.34 QSARToolbox 1 » 0
2.60 IUPAC digitized pKa 1 » 0
4.89 QSARToolbox 1 » 0
4.89 QSARToolbox 1 » 0
8.68 QSARToolbox 0 » -1
9.10 QSARToolbox 0 » -1
9.11 QSARToolbox 0 » -1
9.11 QSARToolbox 0 » -1
9.11 QSARToolbox 0 » -1
9.11 QSARToolbox 0 » -1
9.11 QSARToolbox 0 » -1
9.11 IUPAC digitized pKa 0 » -1
9.12 AttenGpKa training set 0 » -1
9.15 OCHEM 0 » -1
9.15 OCHEM 0 » -1
9.15 OCHEM 0 » -1
9.18 QSARToolbox 0 » -1
9.21 IUPAC digitized pKa 0 » -1
9.21 OCHEM 0 » -1
9.21 OCHEM 0 » -1
9.40 QSARToolbox -1 » -2
9.50 IUPAC digitized pKa -1 » -2
9.70 QSARToolbox -1 » -2
9.90 QSARToolbox -1 » -2
9.90 QSARToolbox -1 » -2
9.97 QSARToolbox -1 » -2
9.97 QSARToolbox -1 » -2
10.05 QSARToolbox -1 » -2
10.05 QSARToolbox -1 » -2
10.07 QSARToolbox -1 » -2
10.07 QSARToolbox -1 » -2
10.07 QSARToolbox -1 » -2
10.07 IUPAC digitized pKa -1 » -2
10.13 IUPAC digitized pKa -1 » -2
10.13 QSARToolbox -1 » -2
10.13 QSARToolbox -1 » -2
10.18 AttenGpKa training set -1 » -2
10.27 OCHEM -1 » -2
10.27 OCHEM -1 » -2
10.30 IUPAC digitized pKa -1 » -2
10.40 QSARToolbox -1 » -2
10.40 QSARToolbox -1 » -2
10.43 QSARToolbox -1 » -2
10.46 OCHEM -1 » -2
10.46 OCHEM -1 » -2
10.47 IUPAC digitized pKa -1 » -2
11.59 QSARToolbox -1 » -2
11.80 QSARToolbox -1 » -2
11.80 QSARToolbox -1 » -2
Download Microspecies: MICRO SMILES MICRO SDF

Charge States and Microspecies Visualization