Molecule

ID:124412

General Information

Structure

MolImage

Molecular Formula

C₁₂H₁₄O₃

Molecular Mass

206.23776

Exact Mass

206.09429431

Charge

0

InChI

InChI=1S/C12H14O3/c13-12(14)9-5-7-11(8-6-9)15-10-3-1-2-4-10/h5-8,10H,1-4H2,(H,13,14)

InChIKey

NSTJDFGPPOXIAT-UHFFFAOYSA-N

Canonic Smiles

OC(=O)c1ccc(cc1)OC1CCCC1

Isomeric Smiles

C(=O)(c1ccc(OC2CCCC2)cc1)O

Calculated Properties

JChem

Acid pKa

4.358296

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

1.6576706

LogD (pH = 7.4)

-0.09193648

Log P

2.8278594

Molar Refractivity

56.1906

Polarizability

21.812452

Polar Surface Area

46.53

Rotatable Bonds

3

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