Molecule

ID:69413

General Information

Structure

MolImage

Molecular Formula

C₇H₁₆ClNO₂

Molecular Mass

181.66044

Exact Mass

181.08695644

Charge

0

InChI

InChI=1S/C7H15NO2.ClH/c1-2-10-7(9)5-3-4-6-8;/h2-6,8H2,1H3;1H

InChIKey

JELXJZASXLHKDV-UHFFFAOYSA-N

Canonic Smiles

NCCCCC(=O)OCC.Cl

Isomeric Smiles

C(=O)(CCCCN)OCC.Cl

Calculated Properties

JChem

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

-2.6985102

LogD (pH = 7.4)

-2.2784693

Log P

0.32546905

Molar Refractivity

39.5765

Polarizability

15.9186325

Polar Surface Area

52.32

Rotatable Bonds

6

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