3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid|3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-ca...

General Information

Structure

Molecular Formula

C₁₅H₁₂BrNO₄

Molecular Mass

350.16408

Exact Mass

348.99496987

Charge

InChI

InChI=1S/C15H12BrNO4/c16-8-3-1-2-4-9(8)17-7-15-6-5-10(21-15)11(14(19)20)12(15)13(17)18/h1-6,10-12H,7H2,(H,19,20)

InChIKey

YSWNWJUKLUOERO-UHFFFAOYSA-N

Canonic Smiles

OC(=O)C1C2C=CC3(C1C(=O)N(C3)c1ccccc1Br)O2

Isomeric Smiles

C12C(=O)N(CC31OC(C2C(=O)O)C=C3)c1c(Br)cccc1

Calculated Properties

JChem

Acid pKa

3.2686038

H Acceptors

H Donor

LogD (pH = 5.5)

-0.6303671

LogD (pH = 7.4)

-1.8503233

Log P

1.5822401

Molar Refractivity

77.3519

Polarizability

29.844345

Polar Surface Area

66.84

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

IUPAC name

3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

IUPAC Traditional name

3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.0¹,⁵]dec-8-ene-6-carboxylic acid

Synonyms

(6R,7S,7aR)-2-(2-bromophenyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid

Names and Identifiers

Registration numbers

PubChem CID

2772100

PubChem SID

162215856

Registration numbers

Properties

No Data Available

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Related Proteins

Molecular Spectra

No Data Available

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Molecule Details

References

PubChem Literature

No Data Available

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References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:121503