Molecule

ID:68054

General Information

Structure

MolImage

Molecular Formula

C₈H₁₅BrO₂

Molecular Mass

223.1075

Exact Mass

222.02554172

Charge

0

InChI

InChI=1S/C8H15BrO2/c1-11-8(10)6-4-2-3-5-7-9/h2-7H2,1H3

InChIKey

BXRLUWIDTDLHQE-UHFFFAOYSA-N

Canonic Smiles

BrCCCCCCC(=O)OC

Isomeric Smiles

C(=O)(CCCCCCBr)OC

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.5047674

LogD (pH = 7.4)

2.5047674

Log P

2.5047674

Molar Refractivity

48.4069

Polarizability

19.01614

Polar Surface Area

26.3

Rotatable Bonds

7

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