Molecule

ID:52893

General Information

Structure

Molecular Formula

C₉H₁₀O₃

Molecular Mass

166.1739

Exact Mass

166.06299418

Charge

0

InChI

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

InChIKey

XRTIUIMAICRVLI-UHFFFAOYSA-N

Canonic Smiles

Cc1ccc(cc1C(=O)OC)O

Isomeric Smiles

c1(cc(ccc1C)O)C(=O)OC

Calculated Properties

JChem

Acid pKa

9.606074

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.1865451

LogD (pH = 7.4)

2.1839018

Log P

2.1865788

Molar Refractivity

45.1054

Polarizability

17.12919

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