6-fluoro-2-phenylquinoline-4-carboxylic acid

• ChemBase ID: 124684
• Molecular Formular: C16H10FNO2
• Molecular Mass: 267.2545032
• Monoisotopic Mass: 267.06955679
• SMILES: c1(c2c(nc(c1)c1ccccc1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)c1ccccc1)C(=O)O
• InChI: InChI=1S/C16H10FNO2/c17-11-6-7-14-12(8-11)13(16(19)20)9-15(18-14)10-4-2-1-3-5-10/h1-9H,(H,19,20)
• InChIKey: VLFGSVIKTCCKHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-phenylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-fluoro-2-phenylquinoline-4-carboxylic acid
• Synonyms: 6-fluoro-2-phenylquinoline-4-carboxylic acid

Database IDs

• PubChem SID: 162219037
• PubChem CID: 763956

CALCULATED PROPERTIES

• Acid pKa: 3.565652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0344825
• LogD (pH = 7.4): 0.60909927
• Log P: 3.964261
• Molar Refractivity: 72.2161 cm^3
• Polarizability: 29.882307 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true