7-bromo-2-oxoheptanoic acid

• ChemBase ID: 92719
• Molecular Formular: C7H11BrO3
• Molecular Mass: 223.06444
• Monoisotopic Mass: 221.98915621
• SMILES: BrCCCCCC(=O)C(=O)O
• Canonical SMILES: BrCCCCCC(=O)C(=O)O
• InChI: InChI=1S/C7H11BrO3/c8-5-3-1-2-4-6(9)7(10)11/h1-5H2,(H,10,11)
• InChIKey: WTQLOILEMWBNTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-bromo-2-oxoheptanoic acid
• IUPAC Traditional name: 7-bromo-2-oxoheptanoic acid
• Synonyms: 7-Bromo-2-oxoheptanoic acid

Database IDs

• MDL Number: MFCD08741415
• PubChem SID: 162079417
• PubChem CID: 26967738

CALCULATED PROPERTIES

• Acid pKa: 2.7587838
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.47306645
• LogD (pH = 7.4): -1.2936202
• Log P: 2.2035244
• Molar Refractivity: 44.3828 cm^3
• Polarizability: 17.19161 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true