2-((2,2-dimethyl-4-oxochroman-7-yl)oxy)acetic acid|[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetic acid|2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetic acid

General Information

Structure

Molecular Formula

C₁₃H₁₄O₅

Molecular Mass

250.24726

Exact Mass

250.08412355

Charge

InChI

InChI=1S/C13H14O5/c1-13(2)6-10(14)9-4-3-8(5-11(9)18-13)17-7-12(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)

InChIKey

JOJCMTSSOUZRSI-UHFFFAOYSA-N

Canonic Smiles

OC(=O)COc1ccc2c(c1)OC(CC2=O)(C)C

Isomeric Smiles

c12c(C(=O)CC(O1)(C)C)ccc(c2)OCC(=O)O

Calculated Properties

JChem

Acid pKa

3.2616498

H Acceptors

H Donor

LogD (pH = 5.5)

-0.89015764

LogD (pH = 7.4)

-2.1049175

Log P

1.3290275

Molar Refractivity

62.6691

Polarizability

24.478228

Polar Surface Area

72.83

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

2-((2,2-dimethyl-4-oxochroman-7-yl)oxy)acetic acid

IUPAC Traditional name

[(2,2-dimethyl-4-oxo-3H-1-benzopyran-7-yl)oxy]acetic acid

IUPAC name

2-[(2,2-dimethyl-4-oxo-3,4-dihydro-2H-1-benzopyran-7-yl)oxy]acetic acid

Names and Identifiers

Registration numbers

PubChem SID

162108130

PubChem CID

2728595

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:119747