Molecule

ID:69282

General Information

Structure

Molecular Formula

C₈H₆BrN

Molecular Mass

196.04394

Exact Mass

194.9683612

Charge

0

InChI

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

InChIKey

AEQBTIZIDSFIGT-UHFFFAOYSA-N

Canonic Smiles

N#Cc1c(C)cccc1Br

Isomeric Smiles

C(#N)c1c(cccc1C)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

16.705492

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