3-(6-fluoro-4-oxo-1,4-dihydroquinolin-1-yl)propanoic acid

• ChemBase ID: 120947
• Molecular Formular: C12H10FNO3
• Molecular Mass: 235.2111032
• Monoisotopic Mass: 235.06447141
• SMILES: c12c(n(ccc1=O)CCC(=O)O)ccc(c2)F
• Canonical SMILES: OC(=O)CCn1ccc(=O)c2c1ccc(c2)F
• InChI: InChI=1S/C12H10FNO3/c13-8-1-2-10-9(7-8)11(15)3-5-14(10)6-4-12(16)17/h1-3,5,7H,4,6H2,(H,16,17)
• InChIKey: NEASRPXBNICJPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-fluoro-4-oxo-1,4-dihydroquinolin-1-yl)propanoic acid
• IUPAC Traditional name: 3-(6-fluoro-4-oxoquinolin-1-yl)propanoic acid
• Synonyms: 3-(6-fluoro-4-oxoquinolin-1(4H)-yl)propanoic acid

Database IDs

• PubChem SID: 162215300
• PubChem CID: 53263193

CALCULATED PROPERTIES

• Acid pKa: 3.8459454
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.030635497
• LogD (pH = 7.4): -1.6050956
• Log P: 1.6435603
• Molar Refractivity: 60.2539 cm^3
• Polarizability: 21.8705 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true