Molecule

ID:69264

General Information

Structure

Molecular Formula

C₆H₅BrO₃

Molecular Mass

205.0061

Exact Mass

203.94220602

Charge

0

InChI

InChI=1S/C6H5BrO3/c1-9-6(8)5-2-4(7)3-10-5/h2-3H,1H3

InChIKey

RKEXKLRKXLRNMV-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cc(co1)Br

Isomeric Smiles

o1c(cc(c1)Br)C(=O)OC

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.805722

LogD (pH = 7.4)

1.805722

Log P

1.805722

Molar Refractivity

38.097

Polarizability

14.764767

Polar Surface Area

39.44

Rotatable Bonds

2

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