Molecule

ID:66764

General Information

Structure

MolImage

Molecular Formula

C₅H₃BrN₂O₂

Molecular Mass

202.99352

Exact Mass

201.93778935

Charge

0

InChI

InChI=1S/C5H3BrN2O2/c6-3-1-7-2-8-4(3)5(9)10/h1-2H,(H,9,10)

InChIKey

HZZBITVSVYFOND-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ncncc1Br

Isomeric Smiles

c1nc(c(cn1)Br)C(=O)O

Calculated Properties

JChem

Acid pKa

3.1837726

H Acceptors

4

H Donor

1

LogD (pH = 5.5)

-1.4329554

LogD (pH = 7.4)

-2.586758

Log P

0.8619213

Molar Refractivity

37.2293

Polarizability

14.086989

Polar Surface Area

63.08

Rotatable Bonds

1

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