Molecule

ID:75827

General Information

Structure

MolImage

Molecular Formula

C₇H₆BrNO

Molecular Mass

200.03264

Exact Mass

198.96327582

Charge

0

InChI

InChI=1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)

InChIKey

ODJFDWIECLJWSR-UHFFFAOYSA-N

Canonic Smiles

Brc1cccc(c1)C(=O)N

Isomeric Smiles

O=C(c1cccc(c1)Br)N

Calculated Properties

JChem

Acid pKa

14.211887

H Acceptors

1

H Donor

1

LogD (pH = 5.5)

1.5926383

LogD (pH = 7.4)

1.5926387

Log P

1.5926387

Molar Refractivity

42.7592

Polarizability

16.046436

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