Molecule

ID:21759

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₁BrO₃

Molecular Mass

259.09654

Exact Mass

257.98915621

Charge

0

InChI

InChI=1S/C10H11BrO3/c1-2-5-14-9-4-3-7(11)6-8(9)10(12)13/h3-4,6H,2,5H2,1H3,(H,12,13)

InChIKey

XIKNXSROQAGMTA-UHFFFAOYSA-N

Canonic Smiles

CCCOc1ccc(cc1C(=O)O)Br

Isomeric Smiles

c1(C(=O)O)c(ccc(c1)Br)OCCC

Calculated Properties

JChem

Acid pKa

3.5635233

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.1907128

LogD (pH = 7.4)

-0.23418316

Log P

3.1212404

Molar Refractivity

56.6728

Polarizability

21.76486

Polar Surface Area

46.53

Rotatable Bonds

4

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