Molecule

ID:75594

General Information

Structure

MolImage

Molecular Formula

C₈H₁₁BrN₂

Molecular Mass

215.09034

Exact Mass

214.01056036

Charge

0

InChI

InChI=1S/C8H11BrN2/c1-3-6(2)8-7(9)4-10-5-11-8/h4-6H,3H2,1-2H3

InChIKey

QXYSMMNJSYBORC-UHFFFAOYSA-N

Canonic Smiles

CCC(c1ncncc1Br)C

Isomeric Smiles

n1cncc(c1C(CC)C)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.637911

LogD (pH = 7.4)

2.6379485

Log P

2.637949

Molar Refractivity

48.739

Polarizability

18.645182

Polar Surface Area

25.78

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