Molecule

ID:111899

General Information

Structure

MolImage

Molecular Formula

C₁₁H₂₂O₂

Molecular Mass

186.29118

Exact Mass

186.16197994

Charge

0

InChI

InChI=1S/C11H22O2/c1-3-5-6-7-9-10(8-4-2)11(12)13/h10H,3-9H2,1-2H3,(H,12,13)

InChIKey

YCYMCMYLORLIJX-UHFFFAOYSA-N

Canonic Smiles

CCCCCCC(C(=O)O)CCC

Isomeric Smiles

CCCCCCC(CCC)C(=O)O

Calculated Properties

JChem

Acid pKa

5.2351313

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.6790419

LogD (pH = 7.4)

1.9826916

Log P

4.132157

Molar Refractivity

54.052097

Polarizability

21.497852

Polar Surface Area

37.3

Rotatable Bonds

8

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