Molecule

ID:8337

General Information

Structure

Molecular Formula

C₁₀H₁₁NO

Molecular Mass

161.20044

Exact Mass

161.08406398

Charge

0

InChI

InChI=1S/C10H11NO/c1-2-12-10-5-3-4-9(8-10)6-7-11/h3-5,8H,2,6H2,1H3

InChIKey

MBJQDUQVRZNFHX-UHFFFAOYSA-N

Canonic Smiles

CCOc1cccc(c1)CC#N

Isomeric Smiles

c1c(cc(cc1)CC#N)OCC

Calculated Properties

JChem

Acid pKa

13.966477

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.8680797

LogD (pH = 7.4)

1.8680795

Log P

1.8680797

Molar Refractivity

47.5567

Polarizability

18.208433

Polar Surface Area

33.02

Rotatable Bonds

3

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