Molecule

ID:110685

General Information

Structure

MolImage

Molecular Formula

C₇H₁₂O₂

Molecular Mass

128.16898

Exact Mass

128.08372962

Charge

0

InChI

InChI=1S/C7H12O2/c1-3-4-5-6-9-7(2)8/h5-6H,3-4H2,1-2H3/b6-5+

InChIKey

XISWSMPYOFEMKE-AATRIKPKSA-N

Canonic Smiles

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

Isomeric Smiles

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

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

1.7029951

LogD (pH = 7.4)

1.7029951

Log P

1.7029951

Molar Refractivity

35.9805

Polarizability

14.1462145

Polar Surface Area

26.3

Rotatable Bonds

4

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

References

Bioactivity