Molecule

ID:67321

General Information

Structure

Molecular Formula

C₇H₇BrO₂

Molecular Mass

203.03328

Exact Mass

201.96294146

Charge

0

InChI

InChI=1S/C7H7BrO2/c1-10-7-3-2-5(9)4-6(7)8/h2-4,9H,1H3

InChIKey

NOJOUQQJSGRBMN-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1Br)O

Isomeric Smiles

c1(cc(c(cc1)OC)Br)O

Calculated Properties

JChem

Acid pKa

9.314801

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.2806957

LogD (pH = 7.4)

2.2755396

Log P

2.280762

Molar Refractivity

42.1249

Polarizability

16.351862

Polar Surface Area

29.46

Rotatable Bonds

1

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