Molecule

ID:33656

General Information

Structure

Molecular Formula

C₁₂H₁₆O₃

Molecular Mass

208.25364

Exact Mass

208.10994437

Charge

0

InChI

InChI=1S/C12H16O3/c1-4-14-11-7-6-10(9(3)13)8-12(11)15-5-2/h6-8H,4-5H2,1-3H3

InChIKey

GYFUKZCPECCHTB-UHFFFAOYSA-N

Canonic Smiles

CCOc1cc(ccc1OCC)C(=O)C

Isomeric Smiles

c1(cc(c(cc1)OCC)OCC)C(=O)C

Calculated Properties

JChem

Acid pKa

16.141397

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

1.9291667

LogD (pH = 7.4)

1.9291667

Log P

1.9291667

Molar Refractivity

58.8844

Polarizability

22.780748

Polar Surface Area

35.53

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