Molecule

ID:67211

General Information

Structure

MolImage

Molecular Formula

C₇H₅BrN₂

Molecular Mass

197.032

Exact Mass

195.96361017

Charge

0

InChI

InChI=1S/C7H5BrN2/c1-5-2-6(3-9)4-10-7(5)8/h2,4H,1H3

InChIKey

JECOSEMUVCECAL-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cnc(c(c1)C)Br

Isomeric Smiles

c1(c(cc(cn1)C#N)C)Br

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.0993655

LogD (pH = 7.4)

2.0993657

Log P

2.0993657

Molar Refractivity

43.1289

Polarizability

15.942565

Polar Surface Area

36.68

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