Molecule

ID:24397

General Information

Structure

Molecular Formula

C₈H₁₅NO₂

Molecular Mass

157.2102

Exact Mass

157.11027873

Charge

0

InChI

InChI=1S/C8H15NO2/c1-3-6-9-7-5-8(10)11-4-2/h3,9H,1,4-7H2,2H3

InChIKey

INQFIHXHEMNAHH-UHFFFAOYSA-N

Canonic Smiles

C=CCNCCC(=O)OCC

Isomeric Smiles

C(=O)(CCNCC=C)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.2886276

LogD (pH = 7.4)

-0.8276055

Log P

0.7560694

Molar Refractivity

44.1578

Polarizability

17.514141

Polar Surface Area

38.33

Rotatable Bonds

7

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