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

General Information

Structure

Molecular Formula

C₁₁H₇ClO₅

Molecular Mass

254.62328

Exact Mass

253.998201

Charge

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

Canonic Smiles

OC(=O)Cc1cc(=O)oc2c1cc(Cl)c(c2)O

Isomeric Smiles

c1(c2c(oc(=O)c1)cc(c(c2)Cl)O)CC(=O)O

Calculated Properties

JChem

Acid pKa

3.2523272

H Acceptors

H Donor

LogD (pH = 5.5)

-0.79227203

LogD (pH = 7.4)

-3.073411

Log P

1.5075605

Molar Refractivity

58.8827

Polarizability

22.559446

Polar Surface Area

83.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

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

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

Names and Identifiers

Registration numbers

PubChem SID

162107910

PubChem CID

5465258

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:119780