Molecule

ID:112771

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₈O₄

Molecular Mass

238.27962

Exact Mass

238.12050906

Charge

0

InChI

InChI=1S/C13H18O4/c1-4-15-11-8-13(17-6-3)12(16-5-2)7-10(11)9-14/h7-9H,4-6H2,1-3H3

InChIKey

OQEPUQXAJPNVFJ-UHFFFAOYSA-N

Canonic Smiles

CCOc1cc(OCC)c(cc1OCC)C=O

Isomeric Smiles

CCOc1cc(OCC)c(C=O)cc1OCC

Calculated Properties

JChem

H Acceptors

4

H Donor

0

LogD (pH = 5.5)

2.2831583

LogD (pH = 7.4)

2.2831583

Log P

2.2831583

Molar Refractivity

66.2774

Polarizability

25.31196

Polar Surface Area

44.76

Rotatable Bonds

7

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

References

Bioactivity