Molecule

ID:42282

General Information

Structure

Molecular Formula

C₉H₉BrO

Molecular Mass

213.07116

Exact Mass

211.98367691

Charge

0

InChI

InChI=1S/C9H9BrO/c10-9-5-3-8(4-6-9)2-1-7-11/h1-6,11H,7H2/b2-1+

InChIKey

DLEIRQMIYDUVBY-OWOJBTEDSA-N

Canonic Smiles

OC/C=C/c1ccc(cc1)Br

Isomeric Smiles

C(=C\CO)/c1ccc(Br)cc1

Calculated Properties

JChem

Acid pKa

15.622951

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.5845644

LogD (pH = 7.4)

2.5845644

Log P

2.5845644

Molar Refractivity

50.8153

Polarizability

19.04557

Polar Surface Area

20.23

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