Molecule

ID:45033

General Information

Structure

MolImage

Molecular Formula

C₅H₅BrO₂

Molecular Mass

176.996

Exact Mass

175.9472914

Charge

0

InChI

InChI=1S/C5H5BrO2/c6-5-3(7)1-2-4(5)8/h5H,1-2H2

InChIKey

ROZCQYLERXSBBC-UHFFFAOYSA-N

Canonic Smiles

BrC1C(=O)CCC1=O

Isomeric Smiles

C1(C(=O)CCC1=O)Br

Calculated Properties

JChem

Acid pKa

5.9482174

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.0690535

LogD (pH = 7.4)

-0.25541422

Log P

1.2012709

Molar Refractivity

31.7123

Polarizability

12.393784

Polar Surface Area

34.14

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity