Molecule

ID:61780

General Information

Structure

MolImage

Molecular Formula

C₆H₈O₂

Molecular Mass

112.12652

Exact Mass

112.0524295

Charge

0

InChI

InChI=1S/C6H8O2/c1-2-3-6(7)4-8-5-6/h1,7H,3-5H2

InChIKey

NUVJUOZKDXUTIN-UHFFFAOYSA-N

Canonic Smiles

C#CCC1(O)COC1

Isomeric Smiles

O1CC(C1)(CC#C)O

Calculated Properties

JChem

Acid pKa

13.174839

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-0.2367975

LogD (pH = 7.4)

-0.23679821

Log P

-0.23679748

Molar Refractivity

29.2308

Polarizability

11.290946

Polar Surface Area

29.46

Rotatable Bonds

1

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

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Molecular Spectra

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Molecule Details

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References

Bioactivity