3-(4-hydroxy-3-nitrophenyl)propanoic acid

• ChemBase ID: 78727
• Molecular Formular: C9H9NO5
• Molecular Mass: 211.17146
• Monoisotopic Mass: 211.04807239
• SMILES: [N+](=O)(c1c(ccc(c1)CCC(=O)O)O)[O-]
• Canonical SMILES: OC(=O)CCc1ccc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C9H9NO5/c11-8-3-1-6(2-4-9(12)13)5-7(8)10(14)15/h1,3,5,11H,2,4H2,(H,12,13)
• InChIKey: KPJMKEOLALLMDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxy-3-nitrophenyl)propanoic acid
• IUPAC Traditional name: 3-(4-hydroxy-3-nitrophenyl)propanoic acid
• Synonyms: 3-(4-hydroxy-3-nitrophenyl)propanoic acid

Database IDs

• MDL Number: MFCD00045947
• PubChem SID: 162043490
• PubChem CID: 2774186

CALCULATED PROPERTIES

• Acid pKa: 3.1067457
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7235386
• LogD (pH = 7.4): -2.7737718
• Log P: 1.6919817
• Molar Refractivity: 51.2722 cm^3
• Polarizability: 18.988949 Å^3
• Polar Surface Area: 103.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true