Molecule

ID:70704

General Information

Structure

MolImage

Molecular Formula

C₉H₁₀O₃

Molecular Mass

166.1739

Exact Mass

166.06299418

Charge

0

InChI

InChI=1S/C9H10O3/c1-6-4-3-5-7(12-2)8(6)9(10)11/h3-5H,1-2H3,(H,10,11)

InChIKey

MICCJGFEXKNBLU-UHFFFAOYSA-N

Canonic Smiles

COc1cccc(c1C(=O)O)C

Isomeric Smiles

C(=O)(c1c(cccc1C)OC)O

Calculated Properties

JChem

Acid pKa

3.6221814

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.11262317

LogD (pH = 7.4)

-1.3485911

Log P

1.9865788

Molar Refractivity

44.8186

Polarizability

16.955307

Polar Surface Area

46.53

Rotatable Bonds

2

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