Molecule

ID:81877

General Information

Structure

MolImage

Molecular Formula

C₈H₆BrNO₂

Molecular Mass

228.04274

Exact Mass

226.95819044

Charge

0

InChI

InChI=1S/C8H6BrNO2/c1-6(9)7-2-4-8(5-3-7)10(11)12/h2-5H,1H2

InChIKey

ZFZQVVWJEJOWQF-UHFFFAOYSA-N

Canonic Smiles

BrC(=C)c1ccc(cc1)[N+](=O)[O-]

Isomeric Smiles

[N+](=O)(c1ccc(cc1)C(=C)Br)[O-]

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

2.968703

LogD (pH = 7.4)

2.968703

Log P

2.968703

Molar Refractivity

50.6032

Polarizability

18.514614

Polar Surface Area

45.82

Rotatable Bonds

2

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

No Data Available

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Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

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References

Bioactivity