2-[(3-formyl-6-methoxyquinolin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 311827
• Molecular Formular: C13H11NO4S
• Molecular Mass: 277.29574
• Monoisotopic Mass: 277.04087884
• SMILES: c1(nc2c(cc1C=O)cc(cc2)OC)SCC(=O)O
• Canonical SMILES: O=Cc1cc2cc(OC)ccc2nc1SCC(=O)O
• InChI: InChI=1S/C13H11NO4S/c1-18-10-2-3-11-8(5-10)4-9(6-15)13(14-11)19-7-12(16)17/h2-6H,7H2,1H3,(H,16,17)
• InChIKey: VDHAXZSRBIEISQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-formyl-6-methoxyquinolin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3-formyl-6-methoxyquinolin-2-yl)sulfanyl]acetic acid
• Synonyms: [(3-formyl-6-methoxyquinolin-2-yl)thio]acetic acid

Database IDs

• CAS Number: 884497-65-8
• MDL Number: MFCD05863714

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.050439548
• LogD (pH = 7.4): -1.3374957
• Log P: 1.8717569
• Molar Refractivity: 72.3311 cm^3
• Polarizability: 28.621025 Å^3
• Polar Surface Area: 76.49 Å^2