Molecule

ID:4823

General Information

Structure

Molecular Formula

C₁₁H₂₄O₃

Molecular Mass

204.30646

Exact Mass

204.17254463

Charge

0

InChI

InChI=1S/C11H24O3/c12-8-3-1-5-11(7-10-14)6-2-4-9-13/h11-14H,1-10H2

InChIKey

VICIXNZSEUYGFV-UHFFFAOYSA-N

Canonic Smiles

OCCCCC(CCCCO)CCO

Isomeric Smiles

C(CCO)CC(CCCCO)CCO

Calculated Properties

JChem

Acid pKa

16.843937

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

0.88639575

LogD (pH = 7.4)

0.8863958

Log P

0.8863958

Molar Refractivity

58.1469

Polarizability

22.851593

Polar Surface Area

60.69

Rotatable Bonds

10

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

1.85

LOG S

-2.01

Solubility (Water)

1.99e+00 g/l

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity