Molecule

ID:26971

General Information

Structure

MolImage

Molecular Formula

C₇H₁₂ClNO

Molecular Mass

161.62928

Exact Mass

161.06074169

Charge

0

InChI

InChI=1S/C7H12ClNO/c8-5-7(10)9-6-3-1-2-4-6/h6H,1-5H2,(H,9,10)

InChIKey

SQWLIYWNXLKVGA-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)NC1CCCC1

Isomeric Smiles

C(=O)(NC1CCCC1)CCl

Calculated Properties

JChem

Acid pKa

13.144651

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.0854334

LogD (pH = 7.4)

1.0854328

Log P

1.0854334

Molar Refractivity

40.529

Polarizability

15.967067

Polar Surface Area

29.1

Rotatable Bonds

2

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