Molecule

ID:61819

General Information

Structure

MolImage

Molecular Formula

C₇H₇BrO₂

Molecular Mass

203.03328

Exact Mass

201.96294146

Charge

0

InChI

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

InChIKey

KHGMUWBYGFWGCZ-UHFFFAOYSA-N

Canonic Smiles

COc1ccc(c(c1)O)Br

Isomeric Smiles

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

Calculated Properties

JChem

Acid pKa

8.123962

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.279738

LogD (pH = 7.4)

2.2062218

Log P

2.280762

Molar Refractivity

42.1249

Polarizability

16.352392

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