6,8-difluoro-4-hydroxyquinoline-3-carboxylic acid

• ChemBase ID: 124231
• Molecular Formular: C10H5F2NO3
• Molecular Mass: 225.1484064
• Monoisotopic Mass: 225.02374947
• SMILES: c12c(c(C(=O)O)cnc1c(cc(c2)F)F)O
• Canonical SMILES: Fc1cc(F)c2c(c1)c(O)c(cn2)C(=O)O
• InChI: InChI=1S/C10H5F2NO3/c11-4-1-5-8(7(12)2-4)13-3-6(9(5)14)10(15)16/h1-3H,(H,13,14)(H,15,16)
• InChIKey: SUJKVJSPRDGSJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-difluoro-4-hydroxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 6,8-difluoro-4-hydroxyquinoline-3-carboxylic acid
• Synonyms: 6,8-difluoro-4-hydroxyquinoline-3-carboxylic acid

Database IDs

• PubChem SID: 162218584
• PubChem CID: 5107860

CALCULATED PROPERTIES

• Acid pKa: 3.4499016
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.3804728
• LogD (pH = 7.4): -0.969446
• Log P: 2.420322
• Molar Refractivity: 49.6492 cm^3
• Polarizability: 19.38107 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true