Molecule

ID:57529

General Information

Structure

MolImage

Molecular Formula

C₄H₈BrNO

Molecular Mass

166.01642

Exact Mass

164.97892588

Charge

0

InChI

InChI=1S/C4H8BrNO/c1-3(5)4(7)6-2/h3H,1-2H3,(H,6,7)

InChIKey

ALSQAGFRBPHNIQ-UHFFFAOYSA-N

Canonic Smiles

CNC(=O)C(Br)C

Isomeric Smiles

C(=O)(NC)C(Br)C

Calculated Properties

JChem

Acid pKa

13.14385

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

0.48499104

LogD (pH = 7.4)

0.48499036

Log P

0.48499104

Molar Refractivity

31.5932

Polarizability

12.23894

Polar Surface Area

29.1

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