8-(ethoxycarbonyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid

• ChemBase ID: 311147
• Molecular Formular: C16H17NO4
• Molecular Mass: 287.31048
• Monoisotopic Mass: 287.11575803
• SMILES: N1C(C2C(c3c1ccc(c3)C(=O)OCC)C=CC2)C(=O)O
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)C1C=CCC1C(N2)C(=O)O
• InChI: InChI=1S/C16H17NO4/c1-2-21-16(20)9-6-7-13-12(8-9)10-4-3-5-11(10)14(17-13)15(18)19/h3-4,6-8,10-11,14,17H,2,5H2,1H3,(H,18,19)
• InChIKey: MCLDLXLZBMYXOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(ethoxycarbonyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-(ethoxycarbonyl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-4-carboxylic acid
• Synonyms: 8-(ethoxycarbonyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-4-carboxylic acid

Database IDs

• CAS Number: 353484-61-4
• MDL Number: MFCD01164130

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.35365707
• LogD (pH = 7.4): -1.0916064
• Log P: 2.2516186
• Molar Refractivity: 79.7018 cm^3
• Polarizability: 29.4563 Å^3
• Polar Surface Area: 75.63 Å^2