2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

• ChemBase ID: 122439
• Molecular Formular: C12H9ClO5
• Molecular Mass: 268.64986
• Monoisotopic Mass: 268.01385107
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C12H9ClO5/c1-5-6-2-8(13)9(14)4-10(6)18-12(17)7(5)3-11(15)16/h2,4,14H,3H2,1H3,(H,15,16)
• InChIKey: KQHAKVVKZMVIQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid
• IUPAC Traditional name: (6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetic acid
• Synonyms: 2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetic acid

Database IDs

• PubChem SID: 162216792
• PubChem CID: 16394925

CALCULATED PROPERTIES

• Acid pKa: 3.3867838
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.270916
• LogD (pH = 7.4): -2.6601496
• Log P: 1.903111
• Molar Refractivity: 63.2398 cm^3
• Polarizability: 24.375875 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true