2-(6-chloro-7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

• ChemBase ID: 119780
• Molecular Formular: C11H7ClO5
• Molecular Mass: 254.62328
• Monoisotopic Mass: 253.998201
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)O)CC(=O)O
• Canonical SMILES: OC(=O)Cc1cc(=O)oc2c1cc(Cl)c(c2)O
• InChI: InChI=1S/C11H7ClO5/c12-7-3-6-5(1-10(14)15)2-11(16)17-9(6)4-8(7)13/h2-4,13H,1H2,(H,14,15)
• InChIKey: WJZFYWJXEWRWAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid
• IUPAC Traditional name: (6-chloro-7-hydroxy-2-oxochromen-4-yl)acetic acid
• Synonyms: 2-(6-chloro-7-hydroxy-2-oxo-2H-chromen-4-yl)acetic acid

Database IDs

• PubChem SID: 162107910
• PubChem CID: 5465258

CALCULATED PROPERTIES

• Acid pKa: 3.2523272
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.79227203
• LogD (pH = 7.4): -3.073411
• Log P: 1.5075605
• Molar Refractivity: 58.8827 cm^3
• Polarizability: 22.559446 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true