Molecule

ID:90293

General Information

Structure

Molecular Formula

C₅H₆BrNO

Molecular Mass

176.01124

Exact Mass

174.96327582

Charge

0

InChI

InChI=1S/C5H6BrNO/c1-4-7-3-5(2-6)8-4/h3H,2H2,1H3

InChIKey

QNWXXDZUTFZYRH-UHFFFAOYSA-N

Canonic Smiles

Cc1ncc(o1)CBr

Isomeric Smiles

o1c(ncc1CBr)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

0.73092467

LogD (pH = 7.4)

0.7309402

Log P

0.7309404

Molar Refractivity

33.936

Polarizability

12.853118

Polar Surface Area

26.03

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