Molecule

ID:76535

General Information

Structure

MolImage

Molecular Formula

C₉H₁₂O₃

Molecular Mass

168.18978

Exact Mass

168.07864424

Charge

0

InChI

InChI=1S/C9H12O3/c10-7-6-9(8(11)12-7)4-2-1-3-5-9/h1-6H2

InChIKey

MIASZRJCZPRMBI-UHFFFAOYSA-N

Canonic Smiles

O=C1OC(=O)C2(C1)CCCCC2

Isomeric Smiles

O1C(=O)CC2(C1=O)CCCCC2

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.7046697

LogD (pH = 7.4)

1.7046697

Log P

1.7046697

Molar Refractivity

41.4079

Polarizability

16.734009

Polar Surface Area

43.37

Rotatable Bonds

0

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

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References

Bioactivity