Molecule

ID:106849

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₀O₃

Molecular Mass

178.1846

Exact Mass

178.06299418

Charge

0

InChI

InChI=1S/C10H10O3/c1-2-7-13-10(12)8-5-3-4-6-9(8)11/h2-6,11H,1,7H2

InChIKey

YYKBLDCLPBWOOE-UHFFFAOYSA-N

Canonic Smiles

C=CCOC(=O)c1ccccc1O

Isomeric Smiles

Oc1ccccc1C(=O)OCC=C

Calculated Properties

JChem

Acid pKa

9.715945

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

3.0543811

LogD (pH = 7.4)

3.0523305

Log P

3.0544074

Molar Refractivity

49.2269

Polarizability

18.797583

Polar Surface Area

46.53

Rotatable Bonds

4

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