Molecule

ID:112554

General Information

Structure

Molecular Formula

C₇H₁₄N₂

Molecular Mass

126.19946

Exact Mass

126.11569846

Charge

0

InChI

InChI=1S/C7H14N2/c1-4-9(5-2)7(3)6-8/h7H,4-5H2,1-3H3

InChIKey

KKFXHYYEYJRTCE-UHFFFAOYSA-N

Canonic Smiles

CCN(C(C#N)C)CC

Isomeric Smiles

CCN(CC)C(C)C#N

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

0.21621433

LogD (pH = 7.4)

0.9809088

Log P

1.0084817

Molar Refractivity

39.0431

Polarizability

14.99472

Polar Surface Area

27.03

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity