1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)azetidine-2-carboxylic acid

• ChemBase ID: 705159
• Molecular Formular: C14H12N2O4
• Molecular Mass: 272.25608
• Monoisotopic Mass: 272.07970687
• SMILES: c1(C(=O)N2C(CC2)C(=O)O)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: OC(=O)C1CCN1C(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C14H12N2O4/c17-12-7-9(8-3-1-2-4-10(8)15-12)13(18)16-6-5-11(16)14(19)20/h1-4,7,11H,5-6H2,(H,15,17)(H,19,20)
• InChIKey: FZGQPJTVRUQKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-oxo-1,2-dihydroquinoline-4-carbonyl)azetidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-oxo-1H-quinoline-4-carbonyl)azetidine-2-carboxylic acid
• Synonyms: 1-[(2-oxo-1,2-dihydro-4-quinolinyl)carbonyl]-2-azetidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4767683
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7070148
• LogD (pH = 7.4): -3.07519
• Log P: 0.30701345
• Molar Refractivity: 71.6203 cm^3
• Polarizability: 26.417109 Å^3
• Polar Surface Area: 86.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.34
• LOG S: -2.21
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 2