6,8-dibromo-4-oxo-4H-chromene-2-carboxylic acid

• ChemBase ID: 122559
• Molecular Formular: C10H4Br2O4
• Molecular Mass: 347.94436
• Monoisotopic Mass: 345.84763261
• SMILES: c1(oc2c(c(=O)c1)cc(cc2Br)Br)C(=O)O
• Canonical SMILES: Brc1cc(Br)c2c(c1)c(=O)cc(o2)C(=O)O
• InChI: InChI=1S/C10H4Br2O4/c11-4-1-5-7(13)3-8(10(14)15)16-9(5)6(12)2-4/h1-3H,(H,14,15)
• InChIKey: MBAHJVWHVARFAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,8-dibromo-4-oxo-4H-chromene-2-carboxylic acid
• IUPAC Traditional name: 6,8-dibromo-4-oxochromene-2-carboxylic acid
• Synonyms: 6,8-dibromo-4-oxo-4H-chromene-2-carboxylic acid

Database IDs

• PubChem SID: 162216912
• PubChem CID: 16767293

CALCULATED PROPERTIES

• Acid pKa: -6.044493
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6593304
• LogD (pH = 7.4): -0.69438946
• Log P: 2.8346124
• Molar Refractivity: 63.839 cm^3
• Polarizability: 24.145779 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true