Molecule

ID:33356

General Information

Structure

MolImage

Molecular Formula

C₈H₁₇NO₂

Molecular Mass

159.22608

Exact Mass

159.12592879

Charge

0

InChI

InChI=1S/C8H17NO2/c1-4-9-7(3)6-8(10)11-5-2/h7,9H,4-6H2,1-3H3

InChIKey

BFRMCOWFDUQFMA-UHFFFAOYSA-N

Canonic Smiles

CCNC(CC(=O)OCC)C

Isomeric Smiles

C(=O)(CC(NCC)C)OCC

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.4027457

LogD (pH = 7.4)

-1.4971683

Log P

0.7982026

Molar Refractivity

44.1625

Polarizability

17.757055

Polar Surface Area

38.33

Rotatable Bonds

6

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

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References

Bioactivity