Molecule

ID:5291

General Information

Structure

Molecular Formula

C₁₁H₂₂O₂

Molecular Mass

186.29118

Exact Mass

186.16197994

Charge

0

InChI

InChI=1S/C11H22O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h11H,2-10H2,1H3

InChIKey

BCLJZFLDSCTULJ-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCCCOC=O

Isomeric Smiles

CCCCCCCCCCOC=O

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.8651607

LogD (pH = 7.4)

3.8651607

Log P

3.8651607

Molar Refractivity

54.4019

Polarizability

21.753212

Polar Surface Area

26.3

Rotatable Bonds

10

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.86

LOG S

-4.29

Solubility (Water)

9.57e-03 g/l

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