2-oxo-2-(pyridin-3-yl)acetic acid hydrate

• ChemBase ID: 310286
• Molecular Formular: C7H7NO4
• Molecular Mass: 169.13478
• Monoisotopic Mass: 169.03750771
• SMILES: C(=O)(C(=O)O)c1cnccc1.O
• Canonical SMILES: OC(=O)C(=O)c1cccnc1.O
• InChI: InChI=1S/C7H5NO3.H2O/c9-6(7(10)11)5-2-1-3-8-4-5;/h1-4H,(H,10,11);1H2
• InChIKey: GNDNPUBMTUJXDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-(pyridin-3-yl)acetic acid hydrate
• IUPAC Traditional name: oxo(pyridin-3-yl)acetic acid hydrate
• Synonyms: oxo(3-pyridinyl)acetic acid hydrate

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4846296
• LogD (pH = 7.4): -3.2301092
• Log P: -0.8882617
• Molar Refractivity: 36.0988 cm^3
• Polarizability: 13.760458 Å^3
• Polar Surface Area: 67.26 Å^2