Molecule

ID:84673

General Information

Structure

Molecular Formula

C₈H₁₂O₂

Molecular Mass

140.17968

Exact Mass

140.08372962

Charge

0

InChI

InChI=1S/C8H12O2/c1-5-3-7(9)6(2)8(10)4-5/h5-6H,3-4H2,1-2H3

InChIKey

NUHBWVJGEGULBS-UHFFFAOYSA-N

Canonic Smiles

CC1CC(=O)C(C(=O)C1)C

Isomeric Smiles

O=C1C(C(=O)CC(C1)C)C

Calculated Properties

JChem

Acid pKa

3.4092789

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

-0.14649814

LogD (pH = 7.4)

-0.44277743

Log P

1.6509162

Molar Refractivity

38.0637

Polarizability

14.890126

Polar Surface Area

34.14

Rotatable Bonds

0

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