Molecule

ID:128881

General Information

Structure

MolImage

Molecular Formula

C₁₀H₁₄O₂

Molecular Mass

166.21696

Exact Mass

166.09937969

Charge

0

InChI

InChI=1S/C10H14O2/c1-8(2)3-4-10(11)9-5-6-12-7-9/h5-8H,3-4H2,1-2H3

InChIKey

LVHLZMUFIYAEQB-UHFFFAOYSA-N

Canonic Smiles

CC(CCC(=O)c1cocc1)C

Isomeric Smiles

CC(C)CCC(=O)c1cocc1

Calculated Properties

JChem

Acid pKa

16.15466

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

2.547831

LogD (pH = 7.4)

2.547831

Log P

2.547831

Molar Refractivity

47.3517

Polarizability

18.296227

Polar Surface Area

30.21

Rotatable Bonds

4

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