Molecule

ID:43448

General Information

Structure

MolImage

Molecular Formula

C₉H₁₃NO₂

Molecular Mass

167.20502

Exact Mass

167.09462866

Charge

0

InChI

InChI=1S/C9H13NO2/c1-12-8(11)9(7-10)5-3-2-4-6-9/h2-6H2,1H3

InChIKey

PVFHKRCUWUPRFA-UHFFFAOYSA-N

Canonic Smiles

COC(=O)C1(CCCCC1)C#N

Isomeric Smiles

C1CC(CCC1)(C(=O)OC)C#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.8417063

LogD (pH = 7.4)

1.8417063

Log P

1.8417063

Molar Refractivity

43.8125

Polarizability

17.209942

Polar Surface Area

50.09

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity