Molecule

ID:68343

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂O₂

Molecular Mass

116.15828

Exact Mass

116.08372962

Charge

0

InChI

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

InChIKey

DCUYGCJQVJXUHU-UHFFFAOYSA-N

Canonic Smiles

CC1(O)CCOCC1

Isomeric Smiles

C1CC(CCO1)(O)C

Calculated Properties

JChem

Acid pKa

14.911194

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.2768143

LogD (pH = 7.4)

-0.2768143

Log P

-0.2768143

Molar Refractivity

31.375

Polarizability

12.376324

Polar Surface Area

29.46

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

Click here to submit data

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

暂无数据

点击上传数据

References

Bioactivity