methyl 3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoate|methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate|Methyl 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoate|methyl 3-(2-oxobenzo[d]oxazol-3(2H)-yl)pr...

General Information

Structure

Molecular Formula

C₁₁H₁₁NO₄

Molecular Mass

221.20934

Exact Mass

221.06880784

Charge

InChI

InChI=1S/C11H11NO4/c1-15-10(13)6-7-12-8-4-2-3-5-9(8)16-11(12)14/h2-5H,6-7H2,1H3

InChIKey

SIBGBKAOFDQIDC-UHFFFAOYSA-N

Canonic Smiles

COC(=O)CCn1c(=O)oc2c1cccc2

Isomeric Smiles

c1ccc2c(c1)oc(=O)n2CCC(=O)OC

Calculated Properties

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

1.0565828

LogD (pH = 7.4)

1.0565828

Log P

1.0565828

Molar Refractivity

54.9332

Polarizability

21.501085

Polar Surface Area

55.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

methyl 3-(2-oxo-2,3-dihydro-1,3-benzoxazol-3-yl)propanoate

Synonyms

Methyl 3-(2-oxo-1,3-benzoxazol-3(2H)-yl)propanoatemethyl 3-(2-oxobenzo[d]oxazol-3(2H)-yl)propanoate

IUPAC Traditional name

methyl 3-(2-oxo-1,3-benzoxazol-3-yl)propanoate

Names and Identifiers

Registration numbers

PubChem SID

162104008

PubChem CID

21618460

Registration numbers

Properties

Safety Information

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IRRITANT

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

PubChem Literature

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References

Bioactivity

PubChem BioAssay

Bioactivity

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General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Commercial Catalog

• Academic Data

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• PubChem SID

• PubChem CID

• Safety Information

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

Molecule

ID:71691