Molecule

ID:45964

General Information

Structure

Molecular Formula

C₆H₁₃NO₂

Molecular Mass

131.17292

Exact Mass

131.09462866

Charge

0

InChI

InChI=1S/C6H13NO2/c1-8-2-3-9-6-4-7-5-6/h6-7H,2-5H2,1H3

InChIKey

XYMSYHUPGZTEDY-UHFFFAOYSA-N

Canonic Smiles

COCCOC1CNC1

Isomeric Smiles

N1CC(C1)OCCOC

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

-3.3538208

LogD (pH = 7.4)

-1.7814158

Log P

-0.39858738

Molar Refractivity

34.4816

Polarizability

13.976185

Polar Surface Area

30.49

Rotatable Bonds

4

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