Molecule

ID:75211

General Information

Structure

Molecular Formula

C₉H₁₄O₂

Molecular Mass

154.20626

Exact Mass

154.09937969

Charge

0

InChI

InChI=1S/C9H14O2/c1-8(11)9(7-10)5-3-2-4-6-9/h7H,2-6H2,1H3

InChIKey

LDJZPHIXJDWQBJ-UHFFFAOYSA-N

Canonic Smiles

O=CC1(CCCCC1)C(=O)C

Isomeric Smiles

CC(=O)C1(CCCCC1)C=O

Calculated Properties

JChem

Acid pKa

18.752754

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.8088727

LogD (pH = 7.4)

1.8088727

Log P

1.8088727

Molar Refractivity

42.6898

Polarizability

16.72679

Polar Surface Area

34.14

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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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