Molecule

ID:75089

General Information

Structure

MolImage

Molecular Formula

C₇H₇BrO₃S

Molecular Mass

251.09768

Exact Mass

249.92992708

Charge

0

InChI

InChI=1S/C7H7BrO3S/c1-12(9,10)11-7-4-2-6(8)3-5-7/h2-5H,1H3

InChIKey

PJWZKEHXEQWESI-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(cc1)OS(=O)(=O)C

Isomeric Smiles

Brc1ccc(cc1)OS(=O)(=O)C

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.8442982

LogD (pH = 7.4)

1.8442982

Log P

1.8442982

Molar Refractivity

48.4142

Polarizability

19.99866

Polar Surface Area

43.37

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

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

Bioactivity