Molecule

ID:65389

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂O₂

Molecular Mass

116.15828

Exact Mass

116.08372962

Charge

0

InChI

InChI=1S/C6H12O2/c7-4-6(5-8)2-1-3-6/h7-8H,1-5H2

InChIKey

AEBIBBWVNCPTNL-UHFFFAOYSA-N

Canonic Smiles

OCC1(CO)CCC1

Isomeric Smiles

C1C(CC1)(CO)CO

Calculated Properties

JChem

Acid pKa

14.739234

H Acceptors

2

H Donor

2

LogD (pH = 5.5)

-0.19620144

LogD (pH = 7.4)

-0.19620146

Log P

-0.19620144

Molar Refractivity

30.9771

Polarizability

12.306064

Polar Surface Area

40.46

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