Molecule

ID:56082

General Information

Structure

MolImage

Molecular Formula

C₈H₁₀BrN

Molecular Mass

200.0757

Exact Mass

198.99966133

Charge

0

InChI

InChI=1S/C8H10BrN/c1-5-6(2)8(10)4-3-7(5)9/h3-4H,10H2,1-2H3

InChIKey

YOBPAGXZBSWOHP-UHFFFAOYSA-N

Canonic Smiles

Nc1ccc(c(c1C)C)Br

Isomeric Smiles

Cc1c(ccc(c1C)Br)N

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.926797

LogD (pH = 7.4)

2.9397476

Log P

2.9399152

Molar Refractivity

48.4636

Polarizability

17.752623

Polar Surface Area

26.02

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

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Molecule Details

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References

Bioactivity