Molecule

ID:33035

General Information

Structure

MolImage

Molecular Formula

C₇H₇BrO₂

Molecular Mass

203.03328

Exact Mass

201.96294146

Charge

0

InChI

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

InChIKey

OLSJHVZRUFFIPL-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(cc1O)Br

Isomeric Smiles

c1(ccc(c(c1)O)OC)Br

Calculated Properties

JChem

Acid pKa

9.304236

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.2806942

LogD (pH = 7.4)

2.2754185

Log P

2.280762

Molar Refractivity

42.1249

Polarizability

16.347034

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