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

• ChemBase ID: 123561
• Molecular Formular: C11H8FNO3
• Molecular Mass: 221.1845232
• Monoisotopic Mass: 221.04882134
• SMILES: n1(c2c(c(=O)cc1)cccc2F)CC(=O)O
• Canonical SMILES: OC(=O)Cn1ccc(=O)c2c1c(F)ccc2
• InChI: InChI=1S/C11H8FNO3/c12-8-3-1-2-7-9(14)4-5-13(11(7)8)6-10(15)16/h1-5H,6H2,(H,15,16)
• InChIKey: PWTGKIOFDDTHIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162217914
• PubChem CID: 33779155

CALCULATED PROPERTIES

• Acid pKa: 3.6503704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.4401954
• LogD (pH = 7.4): -1.918244
• Log P: 1.4065475
• Molar Refractivity: 55.5545 cm^3
• Polarizability: 20.052391 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true