Molecule

ID:36970

General Information

Structure

Molecular Formula

C₇H₁₂O₃

Molecular Mass

144.16838

Exact Mass

144.07864424

Charge

0

InChI

InChI=1S/C7H12O3/c8-7(9)4-6-2-1-3-10-5-6/h6H,1-5H2,(H,8,9)

InChIKey

FXLVHFGMKHRPIU-UHFFFAOYSA-N

Canonic Smiles

OC(=O)CC1CCCOC1

Isomeric Smiles

C1COCC(C1)CC(=O)O

Calculated Properties

JChem

Acid pKa

4.550906

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-0.5300137

LogD (pH = 7.4)

-2.3031561

Log P

0.46421528

Molar Refractivity

35.8925

Polarizability

14.158536

Polar Surface Area

46.53

Rotatable Bonds

2

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

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Molecule Details

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References

Bioactivity