Molecule

ID:44646

General Information

Structure

Molecular Formula

C₉H₇BrOS

Molecular Mass

243.12028

Exact Mass

241.94009784

Charge

0

InChI

InChI=1S/C9H7BrOS/c10-7-2-1-6-3-8(5-11)12-9(6)4-7/h1-4,11H,5H2

InChIKey

YGEBIGMLMWYGHE-UHFFFAOYSA-N

Canonic Smiles

OCc1cc2c(s1)cc(cc2)Br

Isomeric Smiles

s1c2c(cc1CO)ccc(c2)Br

Calculated Properties

JChem

Acid pKa

14.36238

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.9831128

LogD (pH = 7.4)

2.9831128

Log P

2.9831128

Molar Refractivity

53.6209

Polarizability

21.697262

Polar Surface Area

20.23

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

No Data Available

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Molecule Details

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References

Bioactivity