Molecule

ID:10977

General Information

Structure

MolImage

Molecular Formula

C₇H₁₃N

Molecular Mass

111.18482

Exact Mass

111.10479942

Charge

0

InChI

InChI=1S/C7H13N/c1-3-5-7-8-6-4-2/h2,8H,3,5-7H2,1H3

InChIKey

IONYZQJNJQZUMX-UHFFFAOYSA-N

Canonic Smiles

CCCCNCC#C

Isomeric Smiles

C(#C)CNCCCC

Calculated Properties

JChem

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

-1.7943188

LogD (pH = 7.4)

-0.60887194

Log P

1.3591036

Molar Refractivity

36.1472

Polarizability

14.080099

Polar Surface Area

12.03

Rotatable Bonds

4

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