5-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)isoxazole-3-carboxylic acid|5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole-3-carboxylic acid|5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole...

General Information

Structure

Molecular Formula

C₁₃H₁₁NO₅

Molecular Mass

261.23014

Exact Mass

261.06372246

Charge

InChI

InChI=1S/C13H11NO5/c15-13(16)9-7-11(19-14-9)8-2-3-10-12(6-8)18-5-1-4-17-10/h2-3,6-7H,1,4-5H2,(H,15,16)

InChIKey

UAEMVDTWINJULT-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1noc(c1)c1ccc2c(c1)OCCCO2

Isomeric Smiles

c1(noc(c1)c1cc2c(OCCCO2)cc1)C(=O)O

Calculated Properties

JChem

Acid pKa

3.905884

H Acceptors

H Donor

LogD (pH = 5.5)

-0.07848159

LogD (pH = 7.4)

-1.6889985

Log P

1.5215431

Molar Refractivity

65.2207

Polarizability

25.799868

Polar Surface Area

81.79

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

5-(3,4-dihydro-2H-benzo[b][1,4]dioxepin-7-yl)isoxazole-3-carboxylic acid

IUPAC name

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole-3-carboxylic acid

IUPAC Traditional name

5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1,2-oxazole-3-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

16394888

PubChem SID

162216714

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:122361