Molecule

ID:57306

General Information

Structure

MolImage

Molecular Formula

C₁₁H₁₄O₃

Molecular Mass

194.22706

Exact Mass

194.09429431

Charge

0

InChI

InChI=1S/C11H14O3/c1-2-3-8-14-10-7-5-4-6-9(10)11(12)13/h4-7H,2-3,8H2,1H3,(H,12,13)

InChIKey

UABHETFCVNRGNL-UHFFFAOYSA-N

Canonic Smiles

CCCCOc1ccccc1C(=O)O

Isomeric Smiles

c1(C(=O)O)c(OCCCC)cccc1

Calculated Properties

JChem

Acid pKa

3.7201288

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.0176967

LogD (pH = 7.4)

-0.50019515

Log P

2.7970564

Molar Refractivity

53.651

Polarizability

20.700298

Polar Surface Area

46.53

Rotatable Bonds

5

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