7-chloro-3,5-dimethyl-1-benzofuran-2-carboxylic acid

• ChemBase ID: 544595
• Molecular Formular: C11H9ClO3
• Molecular Mass: 224.64036
• Monoisotopic Mass: 224.02402183
• SMILES: c1(c(c2c(o1)c(cc(c2)C)Cl)C)C(=O)O
• Canonical SMILES: Cc1cc(Cl)c2c(c1)c(C)c(o2)C(=O)O
• InChI: InChI=1S/C11H9ClO3/c1-5-3-7-6(2)9(11(13)14)15-10(7)8(12)4-5/h3-4H,1-2H3,(H,13,14)
• InChIKey: LTYBKFWHZKGMEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-3,5-dimethyl-1-benzofuran-2-carboxylic acid
• IUPAC Traditional name: 7-chloro-3,5-dimethyl-1-benzofuran-2-carboxylic acid
• Synonyms: 7-chloro-3,5-dimethyl-1-benzofuran-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9447532
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8281769
• LogD (pH = 7.4): -0.13995403
• Log P: 3.3408408
• Molar Refractivity: 56.92 cm^3
• Polarizability: 22.483866 Å^3
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.92
• LOG S: -4.19
• Polar Surface Area: 50.44 Å^2
• Rotatable Bonds: 1