Molecule

ID:80979

General Information

Structure

Molecular Formula

C₉H₁₆N₂O

Molecular Mass

168.23614

Exact Mass

168.12626314

Charge

0

InChI

InChI=1S/C9H16N2O/c1-3-4-5-6-7-8-9(12)11(2)10/h3-6,10H2,1-2H3

InChIKey

RULPJFPYYOYJPH-UHFFFAOYSA-N

Canonic Smiles

CCCCCC#CC(=O)N(N)C

Isomeric Smiles

N(C(=O)C#CCCCCC)(N)C

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.9145406

LogD (pH = 7.4)

1.9169021

Log P

1.9169322

Molar Refractivity

50.8918

Polarizability

18.843006

Polar Surface Area

46.33

Rotatable Bonds

5

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