Molecule

ID:61411

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

InChI=1S/C7H5BrN2/c8-7-3-6(10)2-1-5(7)4-9/h1-3H,10H2

InChIKey

OSYGPHDNNWRFJO-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(cc1Br)N

Isomeric Smiles

C(#N)c1c(cc(cc1)N)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.7691561

LogD (pH = 7.4)

1.7691685

Log P

1.7691687

Molar Refractivity

44.1028

Polarizability

16.136477

Polar Surface Area

49.81

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