Molecule

ID:60554

General Information

Structure

Molecular Formula

C₉H₁₆ClNO

Molecular Mass

189.68244

Exact Mass

189.09204182

Charge

0

InChI

InChI=1S/C9H16ClNO/c10-7-6-9(12)11-8-4-2-1-3-5-8/h8H,1-7H2,(H,11,12)

InChIKey

GPYXZWPPJXPZKP-UHFFFAOYSA-N

Canonic Smiles

ClCCC(=O)NC1CCCCC1

Isomeric Smiles

C(=O)(NC1CCCCC1)CCCl

Calculated Properties

JChem

Acid pKa

14.348095

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.7670147

LogD (pH = 7.4)

1.7670147

Log P

1.7670149

Molar Refractivity

49.8294

Polarizability

19.62536

Polar Surface Area

29.1

Rotatable Bonds

3

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