Molecule

ID:68720

General Information

Structure

Molecular Formula

C₈H₉BrO

Molecular Mass

201.06046

Exact Mass

199.98367691

Charge

0

InChI

InChI=1S/C8H9BrO/c1-6-7(9)4-3-5-8(6)10-2/h3-5H,1-2H3

InChIKey

SBMVNLFBEJAXFY-UHFFFAOYSA-N

Canonic Smiles

COc1cccc(c1C)Br

Isomeric Smiles

COc1c(c(ccc1)Br)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.0977485

LogD (pH = 7.4)

3.0977485

Log P

3.0977485

Molar Refractivity

45.1852

Polarizability

17.396223

Polar Surface Area

9.23

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

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Molecule Details

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References

Bioactivity