Molecule

ID:45295

General Information

Structure

MolImage

Molecular Formula

C₇H₁₄O₂

Molecular Mass

130.18486

Exact Mass

130.09937969

Charge

0

InChI

InChI=1S/C7H14O2/c1-7(2,3)5-4-6(8)9/h4-5H2,1-3H3,(H,8,9)

InChIKey

HMMSZUQCCUWXRA-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CCC(C)(C)C

Isomeric Smiles

C(=O)(CCC(C)(C)C)O

Calculated Properties

JChem

Acid pKa

5.147625

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.4416659

LogD (pH = 7.4)

-0.27904376

Log P

1.9533937

Molar Refractivity

35.4963

Polarizability

14.140562

Polar Surface Area

37.3

Rotatable Bonds

3

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity