Molecule

ID:17374

General Information

Structure

MolImage

Molecular Formula

C₆H₈ClNO₂

Molecular Mass

161.58622

Exact Mass

161.02435618

Charge

0

InChI

InChI=1S/C6H8ClNO2/c7-4-6(10)8-3-1-2-5(8)9/h1-4H2

InChIKey

XAXRVMNVJFVLDQ-UHFFFAOYSA-N

Canonic Smiles

ClCC(=O)N1CCCC1=O

Isomeric Smiles

N1(C(=O)CCC1)C(=O)CCl

Calculated Properties

JChem

Acid pKa

18.3909

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

-0.05365718

LogD (pH = 7.4)

-0.05365718

Log P

-0.05365718

Molar Refractivity

36.577

Polarizability

14.298311

Polar Surface Area

37.38

Rotatable Bonds

1

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