Molecule

ID:116751

General Information

Structure

Molecular Formula

C₇H₈BrNO

Molecular Mass

202.04852

Exact Mass

200.97892588

Charge

0

InChI

InChI=1S/C7H8BrNO/c1-2-10-6-4-3-5-9-7(6)8/h3-5H,2H2,1H3

InChIKey

REVXDUVZKACDQT-UHFFFAOYSA-N

Canonic Smiles

CCOc1cccnc1Br

Isomeric Smiles

c1(ncccc1OCC)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.9289632

LogD (pH = 7.4)

1.9289844

Log P

1.9289848

Molar Refractivity

43.5779

Polarizability

16.709244

Polar Surface Area

22.12

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