Molecule

ID:8330

General Information

Structure

Molecular Formula

C₁₀H₁₂O₃

Molecular Mass

180.20048

Exact Mass

180.07864424

Charge

0

InChI

InChI=1S/C10H12O3/c1-2-13-9-6-4-3-5-8(9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)

InChIKey

ABROWERIMKBDEW-UHFFFAOYSA-N

Canonic Smiles

CCOc1ccccc1CC(=O)O

Isomeric Smiles

c1ccc(c(c1)CC(=O)O)OCC

Calculated Properties

JChem

Acid pKa

4.226855

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.5168273

LogD (pH = 7.4)

-1.2048746

Log P

1.8101308

Molar Refractivity

48.5774

Polarizability

18.886637

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