sodium 4-nitrobenzoate hydrate

• ChemBase ID: 84742
• Molecular Formular: C7H6NNaO5
• Molecular Mass: 207.11601
• Monoisotopic Mass: 207.01436658
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)[O-])[O-].[Na+].O
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)[N+](=O)[O-].O.[Na+]
• InChI: InChI=1S/C7H5NO4.Na.H2O/c9-7(10)5-1-3-6(4-2-5)8(11)12;;/h1-4H,(H,9,10);;1H2/q;+1;/p-1
• InChIKey: JIBVJFIABYGHCG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 4-nitrobenzoate hydrate
• IUPAC Traditional name: sodium 4-nitrobenzoate hydrate
• Synonyms: sodium 4-nitrobenzoate hydrate

Database IDs

• MDL Number: MFCD01314160
• PubChem SID: 162071858
• PubChem CID: 2794892

CALCULATED PROPERTIES

• Acid pKa: 3.4587245
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.46050632
• LogD (pH = 7.4): -1.8164936
• Log P: 1.570813
• Molar Refractivity: 51.476 cm^3
• Polarizability: 14.560866 Å^3
• Polar Surface Area: 85.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true