Molecule

ID:57286

General Information

Structure

MolImage

Molecular Formula

C₆H₁₂ClNO

Molecular Mass

149.61858

Exact Mass

149.06074169

Charge

0

InChI

InChI=1S/C6H12ClNO/c1-4(2)8-6(9)5(3)7/h4-5H,1-3H3,(H,8,9)

InChIKey

NVIZBBOTWUFFLR-UHFFFAOYSA-N

Canonic Smiles

CC(NC(=O)C(Cl)C)C

Isomeric Smiles

C(=O)(NC(C)C)C(Cl)C

Calculated Properties

JChem

Acid pKa

13.201848

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.0728787

LogD (pH = 7.4)

1.0728781

Log P

1.0728787

Molar Refractivity

37.7771

Polarizability

14.8517

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