7-fluoro-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid

• ChemBase ID: 14345
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: c12c(c3c(nc1ccc(c2)F)CCC3)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(C(=O)O)c1c(n2)CCC1
• InChI: InChI=1S/C13H10FNO2/c14-7-4-5-11-9(6-7)12(13(16)17)8-2-1-3-10(8)15-11/h4-6H,1-3H2,(H,16,17)
• InChIKey: GQDGXIDEQRWWKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• IUPAC Traditional name: 7-fluoro-1H,2H,3H-cyclopenta[b]quinoline-9-carboxylic acid
• Synonyms: 7-Fluoro-2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylic acid

Database IDs

• MDL Number: MFCD02741580
• PubChem SID: 160977652
• PubChem CID: 865221

CALCULATED PROPERTIES

• Acid pKa: 3.6139596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.89855254
• LogD (pH = 7.4): -0.53684473
• Log P: 2.665154
• Molar Refractivity: 59.9093 cm^3
• Polarizability: 23.573408 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false