6-methylquinoline-4-carboxylic acid

• ChemBase ID: 307011
• Molecular Formular: C11H9NO2
• Molecular Mass: 187.19466
• Monoisotopic Mass: 187.06332853
• SMILES: c12c(C(=O)O)ccnc1ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(ccn2)C(=O)O
• InChI: InChI=1S/C11H9NO2/c1-7-2-3-10-9(6-7)8(11(13)14)4-5-12-10/h2-6H,1H3,(H,13,14)
• InChIKey: URMBLJWNBITPCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 6-methylquinoline-4-carboxylic acid
• Synonyms: 6-methylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 816448-94-9
• MDL Number: MFCD00784840

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3901179
• LogD (pH = 7.4): -1.0467689
• Log P: 2.126465
• Molar Refractivity: 52.2767 cm^3
• Polarizability: 21.040054 Å^3
• Polar Surface Area: 50.19 Å^2