Molecule

ID:89884

General Information

Structure

MolImage

Molecular Formula

C₇H₁₂O

Molecular Mass

112.16958

Exact Mass

112.088815

Charge

0

InChI

InChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h8H,2-3,6-7H2,1H3

InChIKey

PSWHODJVUOXHKA-UHFFFAOYSA-N

Canonic Smiles

CCCC#CCCO

Isomeric Smiles

OCCC#CCCC

Calculated Properties

JChem

Acid pKa

16.126438

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7237346

LogD (pH = 7.4)

1.7237346

Log P

1.7237346

Molar Refractivity

35.2993

Polarizability

13.144973

Polar Surface Area

20.23

Rotatable Bonds

4

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