Molecule

ID:112147

General Information

Structure

Molecular Formula

C₉H₁₆O

Molecular Mass

140.22274

Exact Mass

140.12011513

Charge

0

InChI

InChI=1S/C9H16O/c1-8(2)5-6-9(3,4)7(8)10/h5-6H2,1-4H3

InChIKey

BXYUQRQZHXARGL-UHFFFAOYSA-N

Canonic Smiles

O=C1C(C)(C)CCC1(C)C

Isomeric Smiles

CC1(C)CCC(C)(C)C1=O

Calculated Properties

JChem

H Acceptors

1

H Donor

0

LogD (pH = 5.5)

3.2416267

LogD (pH = 7.4)

3.2416267

Log P

3.2416267

Molar Refractivity

41.7974

Polarizability

16.652328

Polar Surface Area

17.07

Rotatable Bonds

0

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

No Data Available

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Molecule Details

References

Bioactivity