Molecule

ID:112680

General Information

Structure

MolImage

Molecular Formula

C₁₃H₁₆O₂

Molecular Mass

204.26494

Exact Mass

204.11502975

Charge

0

InChI

InChI=1S/C13H16O2/c1-3-4-7-10-15-13(14)12-9-6-5-8-11(12)2/h5-10H,3-4H2,1-2H3

InChIKey

LMLSLFNWQXRJNT-UHFFFAOYSA-N

Canonic Smiles

CCC/C=C/OC(=O)c1ccccc1C

Isomeric Smiles

CCC/C=C/OC(=O)c1ccccc1C

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

4.270591

LogD (pH = 7.4)

4.270591

Log P

4.270591

Molar Refractivity

61.6922

Polarizability

23.643543

Polar Surface Area

26.3

Rotatable Bonds

5

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