Molecule

ID:21777

General Information

Structure

MolImage

Molecular Formula

C₉H₉BrO₃

Molecular Mass

245.06996

Exact Mass

243.97350615

Charge

0

InChI

InChI=1S/C9H9BrO3/c1-2-13-8-4-3-6(9(11)12)5-7(8)10/h3-5H,2H2,1H3,(H,11,12)

InChIKey

XCKMWULLKHQZIP-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccc(cc1Br)C(=O)O

Isomeric Smiles

C(=O)(c1cc(c(cc1)OCC)Br)O

Calculated Properties

JChem

Acid pKa

4.2295485

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.3079567

LogD (pH = 7.4)

-0.41441706

Log P

2.598718

Molar Refractivity

52.1488

Polarizability

19.965704

Polar Surface Area

46.53

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