5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid

• ChemBase ID: 324994
• Molecular Formular: C16H13NO3S
• Molecular Mass: 299.34432
• Monoisotopic Mass: 299.06161428
• SMILES: n1c(c2sc(cc2)C(=O)O)c(cc2c1c(ccc2)C)CO
• Canonical SMILES: OCc1cc2cccc(c2nc1c1ccc(s1)C(=O)O)C
• InChI: InChI=1S/C16H13NO3S/c1-9-3-2-4-10-7-11(8-18)15(17-14(9)10)12-5-6-13(21-12)16(19)20/h2-7,18H,8H2,1H3,(H,19,20)
• InChIKey: SSEOKWCDOPLGNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid
• IUPAC Traditional name: 5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid
• Synonyms: 5-[3-(hydroxymethyl)-8-methylquinolin-2-yl]thiophene-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3608878
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3184141
• LogD (pH = 7.4): 0.056656964
• Log P: 3.239759
• Molar Refractivity: 80.5308 cm^3
• Polarizability: 33.126595 Å^3
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.86
• LOG S: -3.83
• Polar Surface Area: 70.42 Å^2
• Rotatable Bonds: 3