Molecule

ID:112837

General Information

Structure

MolImage

Molecular Formula

C₉H₁₄O

Molecular Mass

138.20686

Exact Mass

138.10446507

Charge

0

InChI

InChI=1S/C9H14O/c1-5-9(4,10)7-6-8(2)3/h10H,2,5H2,1,3-4H3

InChIKey

VSSPEZDVPCUEIR-UHFFFAOYSA-N

Canonic Smiles

CCC(C#CC(=C)C)(O)C

Isomeric Smiles

CCC(C)(O)C#CC(=C)C

Calculated Properties

JChem

Acid pKa

15.603515

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

2.149552

LogD (pH = 7.4)

2.149552

Log P

2.149552

Molar Refractivity

43.8504

Polarizability

16.597187

Polar Surface Area

20.23

Rotatable Bonds

3

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