Molecule

ID:3706

General Information

Structure

MolImage

Molecular Formula

C₁₁H₂₄O₂

Molecular Mass

188.30706

Exact Mass

188.17763001

Charge

0

InChI

InChI=1S/C11H24O2/c1-2-3-4-5-6-7-8-9-10-13-11-12/h12H,2-11H2,1H3

InChIKey

CDMVCFBAVCCGIE-UHFFFAOYSA-N

Canonic Smiles

CCCCCCCCCCOCO

Isomeric Smiles

C(OCCCCCCCCCC)O

Calculated Properties

JChem

Acid pKa

13.06396

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.5358593

LogD (pH = 7.4)

3.5358584

Log P

3.5358593

Molar Refractivity

55.5939

Polarizability

22.300985

Polar Surface Area

29.46

Rotatable Bonds

10

Lipinski's Rule of Five

true

ALOGPS 2.1

Log P

4.07

LOG S

-3.54

Solubility (Water)

5.47e-02 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