Molecule

ID:61778

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂O₂

Molecular Mass

116.15828

Exact Mass

116.08372962

Charge

0

InChI

InChI=1S/C6H12O2/c1-6(2-3-7)4-8-5-6/h7H,2-5H2,1H3

InChIKey

NFMOAAFJCIYUQR-UHFFFAOYSA-N

Canonic Smiles

OCCC1(C)COC1

Isomeric Smiles

C(CC1(COC1)C)O

Calculated Properties

JChem

Acid pKa

15.948905

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.0074505787

LogD (pH = 7.4)

-0.0074505797

Log P

-0.0074505787

Molar Refractivity

31.1979

Polarizability

12.376324

Polar Surface Area

29.46

Rotatable Bonds

2

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