Molecule

ID:67929

General Information

Structure

MolImage

Molecular Formula

C₈H₈BrNO

Molecular Mass

214.05922

Exact Mass

212.97892588

Charge

0

InChI

InChI=1S/C8H8BrNO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,10H2,1H3

InChIKey

JCGVHKOIDFMQER-UHFFFAOYSA-N

Canonic Smiles

Brc1ccc(c(c1)C(=O)C)N

Isomeric Smiles

C(=O)(C)c1c(ccc(c1)Br)N

Calculated Properties

JChem

Acid pKa

16.12153

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

2.1205838

LogD (pH = 7.4)

2.1207182

Log P

2.12072

Molar Refractivity

48.784

Polarizability

18.034971

Polar Surface Area

43.09

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