Molecule

ID:83445

General Information

Structure

MolImage

Molecular Formula

C₈H₁₁NO

Molecular Mass

137.17904

Exact Mass

137.08406398

Charge

0

InChI

InChI=1S/C8H11NO/c9-6-7-8(10-7)4-2-1-3-5-8/h7H,1-5H2

InChIKey

XHQXDTZBGXZOTI-UHFFFAOYSA-N

Canonic Smiles

N#CC1OC21CCCCC2

Isomeric Smiles

O1C(C21CCCCC2)C#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.4239522

LogD (pH = 7.4)

1.4239522

Log P

1.4239522

Molar Refractivity

36.7565

Polarizability

14.549018

Polar Surface Area

36.32

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity