Molecule

ID:68314

General Information

Structure

MolImage

Molecular Formula

C₆H₆BrNO₃

Molecular Mass

220.02074

Exact Mass

218.95310506

Charge

0

InChI

InChI=1S/C6H6BrNO3/c1-2-10-5(9)4-3-8-6(7)11-4/h3H,2H2,1H3

InChIKey

VZYKDUOPMKESLS-UHFFFAOYSA-N

Canonic Smiles

CCOC(=O)c1cnc(o1)Br

Isomeric Smiles

o1c(ncc1C(=O)OCC)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.2594904

LogD (pH = 7.4)

1.2594904

Log P

1.2594904

Molar Refractivity

41.0436

Polarizability

15.901443

Polar Surface Area

52.33

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