Molecule

ID:70760

General Information

Structure

MolImage

Molecular Formula

C₅H₄BrNO₃

Molecular Mass

205.99416

Exact Mass

204.93745499

Charge

0

InChI

InChI=1S/C5H4BrNO3/c1-9-4(8)3-2-7-5(6)10-3/h2H,1H3

InChIKey

VZASWAMBNWCQJL-UHFFFAOYSA-N

Canonic Smiles

COC(=O)c1cnc(o1)Br

Isomeric Smiles

o1c(ncc1C(=O)OC)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.9026824

LogD (pH = 7.4)

0.9026824

Log P

0.9026824

Molar Refractivity

36.295

Polarizability

14.135357

Polar Surface Area

52.33

Rotatable Bonds

2

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