Molecule

ID:31368

General Information

Structure

Molecular Formula

C₉H₁₁BrO

Molecular Mass

215.08704

Exact Mass

213.99932697

Charge

0

InChI

InChI=1S/C9H11BrO/c1-8-3-2-4-9(7-8)11-6-5-10/h2-4,7H,5-6H2,1H3

InChIKey

QWTWDWKIMDVQDF-UHFFFAOYSA-N

Canonic Smiles

BrCCOc1cccc(c1)C

Isomeric Smiles

c1c(OCCBr)cccc1C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.178981

LogD (pH = 7.4)

3.178981

Log P

3.178981

Molar Refractivity

49.8892

Polarizability

19.119795

Polar Surface Area

9.23

Rotatable Bonds

3

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