Molecule

ID:101696

General Information

Structure

Molecular Formula

C₉H₇BrO

Molecular Mass

211.05528

Exact Mass

209.96802684

Charge

0

InChI

InChI=1S/C9H7BrO/c1-6-4-7-2-3-11-9(7)8(10)5-6/h2-5H,1H3

InChIKey

TZUMDTURHSPEAY-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(Br)c2c(c1)cco2

Isomeric Smiles

c12c(cco2)cc(cc1Br)C

Calculated Properties

JChem

H Acceptors

0

H Donor

0

LogD (pH = 5.5)

3.4145432

LogD (pH = 7.4)

3.4145432

Log P

3.4145432

Molar Refractivity

47.5631

Polarizability

19.18502

Polar Surface Area

13.14

Rotatable Bonds

0

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