Molecule

ID:71004

General Information

Structure

MolImage

Molecular Formula

C₈H₃BrO₃

Molecular Mass

227.01162

Exact Mass

225.92655596

Charge

0

InChI

InChI=1S/C8H3BrO3/c9-5-3-1-2-4-6(5)8(11)12-7(4)10/h1-3H

InChIKey

AQBFKBMMIDHCFS-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)c2c1c(Br)ccc2

Isomeric Smiles

C1(=O)OC(=O)c2c(cccc12)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.1913362

LogD (pH = 7.4)

2.1913362

Log P

2.1913362

Molar Refractivity

44.9878

Polarizability

17.107306

Polar Surface Area

43.37

Rotatable Bonds

0

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