Molecule

ID:75844

General Information

Structure

MolImage

Molecular Formula

C₄H₅BrN₂

Molecular Mass

160.9999

Exact Mass

159.96361017

Charge

0

InChI

InChI=1S/C4H5BrN2/c1-3-2-6-4(5)7-3/h2H,1H3,(H,6,7)

InChIKey

AYQISCMXBQVMSY-UHFFFAOYSA-N

Canonic Smiles

Cc1c[nH]c(n1)Br

Isomeric Smiles

n1c([nH]cc1C)Br

Calculated Properties

JChem

Acid pKa

12.4990835

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.99901855

LogD (pH = 7.4)

1.0495237

Log P

1.0502131

Molar Refractivity

31.2291

Polarizability

11.966557

Polar Surface Area

28.68

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

No Data Available

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Molecule Details

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References

Bioactivity