4-(propan-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid

• ChemBase ID: 311249
• Molecular Formular: C16H19NO2
• Molecular Mass: 257.32756
• Monoisotopic Mass: 257.14157885
• SMILES: c12NC(C3C(c2cccc1C(=O)O)C=CC3)C(C)C
• Canonical SMILES: CC(C1Nc2c(C3C1CC=C3)cccc2C(=O)O)C
• InChI: InChI=1S/C16H19NO2/c1-9(2)14-11-6-3-5-10(11)12-7-4-8-13(16(18)19)15(12)17-14/h3-5,7-11,14,17H,6H2,1-2H3,(H,18,19)
• InChIKey: PSKHTFSTWOYDKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• IUPAC Traditional name: 4-isopropyl-3H,3aH,4H,5H,9bH-cyclopenta[c]quinoline-6-carboxylic acid
• Synonyms: 4-isopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid

Database IDs

• CAS Number: 355115-29-6
• MDL Number: MFCD01812324

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8285522
• LogD (pH = 7.4): 1.069526
• Log P: 3.8130474
• Molar Refractivity: 77.7686 cm^3
• Polarizability: 28.662355 Å^3
• Polar Surface Area: 49.33 Å^2