Molecule

ID:10459

General Information

Structure

MolImage

Molecular Formula

C₉H₇BrO₂

Molecular Mass

227.05468

Exact Mass

225.96294146

Charge

0

InChI

InChI=1S/C9H7BrO2/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-6,8H

InChIKey

PRLAEKVWSOXWMG-UHFFFAOYSA-N

Canonic Smiles

O=CC(c1ccc(cc1)Br)C=O

Isomeric Smiles

c1c(ccc(c1)C(C=O)C=O)Br

Calculated Properties

JChem

Acid pKa

0.07118368

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

-1.3994458

LogD (pH = 7.4)

-1.4019637

Log P

1.797193

Molar Refractivity

49.4293

Polarizability

18.856403

Polar Surface Area

34.14

Rotatable Bonds

3

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