2-(6,8-difluoro-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid

• ChemBase ID: 124168
• Molecular Formular: C11H7F2NO3
• Molecular Mass: 239.1749864
• Monoisotopic Mass: 239.03939953
• SMILES: n1(c2c(c(=O)cc1)cc(cc2F)F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)c2c1c(F)cc(c2)F
• InChI: InChI=1S/C11H7F2NO3/c12-6-3-7-9(15)1-2-14(5-10(16)17)11(7)8(13)4-6/h1-4H,5H2,(H,16,17)
• InChIKey: BJLVRLSDLDWAIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6,8-difluoro-4-oxo-1,4-dihydroquinolin-1-yl)acetic acid
• IUPAC Traditional name: (6,8-difluoro-4-oxoquinolin-1-yl)acetic acid
• Synonyms: 2-(6,8-difluoro-4-oxoquinolin-1(4H)-yl)acetic acid

Database IDs

• PubChem SID: 162218521
• PubChem CID: 46397780

CALCULATED PROPERTIES

• Acid pKa: 3.3789012
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5584862
• LogD (pH = 7.4): -1.858903
• Log P: 1.5492495
• Molar Refractivity: 55.7709 cm^3
• Polarizability: 19.877056 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true