Molecule

ID:6971

General Information

Structure

Molecular Formula

C₁₂H₉N

Molecular Mass

167.20656

Exact Mass

167.07349929

Charge

0

InChI

InChI=1S/C12H9N/c1-9-6-7-10(8-13)12-5-3-2-4-11(9)12/h2-7H,1H3

InChIKey

XDIWTJZAYBYKHM-UHFFFAOYSA-N

Canonic Smiles

N#Cc1ccc(c2c1cccc2)C

Isomeric Smiles

c1cc2c(cc1)c(ccc2C#N)C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.33224

LogD (pH = 7.4)

3.33224

Log P

3.33224

Molar Refractivity

53.271

Polarizability

21.567549

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