Molecule

ID:52296

General Information

Structure

Molecular Formula

C₁₀H₁₁BrO

Molecular Mass

227.09774

Exact Mass

225.99932697

Charge

0

InChI

InChI=1S/C10H11BrO/c1-8(12)5-6-9-3-2-4-10(11)7-9/h2-4,7H,5-6H2,1H3

InChIKey

GMAFLRMHQUMGIG-UHFFFAOYSA-N

Canonic Smiles

CC(=O)CCc1cccc(c1)Br

Isomeric Smiles

CC(=O)CCc1cc(ccc1)Br

Calculated Properties

JChem

Acid pKa

19.591536

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.153941

LogD (pH = 7.4)

3.153941

Log P

3.153941

Molar Refractivity

53.1405

Polarizability

20.513433

Polar Surface Area

17.07

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