Molecule

ID:68544

General Information

Structure

Molecular Formula

C₈H₆BrN

Molecular Mass

196.04394

Exact Mass

194.9683612

Charge

0

InChI

InChI=1S/C8H6BrN/c1-6-2-7(5-10)4-8(9)3-6/h2-4H,1H3

InChIKey

JRGGBJGKQMUYOK-UHFFFAOYSA-N

Canonic Smiles

N#Cc1cc(C)cc(c1)Br

Isomeric Smiles

C(#N)c1cc(cc(c1)C)Br

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.111516

LogD (pH = 7.4)

3.111516

Log P

3.111516

Molar Refractivity

44.4436

Polarizability

16.700636

Polar Surface Area

23.79

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