Molecule

ID:63469

General Information

Structure

MolImage

Molecular Formula

C₆H₁₃NO₂

Molecular Mass

131.17292

Exact Mass

131.09462866

Charge

0

InChI

InChI=1S/C6H13NO2/c8-5-6(9)1-3-7-4-2-6/h7-9H,1-5H2

InChIKey

BCOGPFMRSSZIFM-UHFFFAOYSA-N

Canonic Smiles

OCC1(O)CCNCC1

Isomeric Smiles

C1(CO)(O)CCNCC1

Calculated Properties

JChem

Acid pKa

13.808428

H Acceptors

3

H Donor

3

LogD (pH = 5.5)

-4.7977166

LogD (pH = 7.4)

-3.6253319

Log P

-1.6411521

Molar Refractivity

34.5996

Polarizability

13.835553

Polar Surface Area

52.49

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