Molecule

ID:22325

General Information

Structure

MolImage

Molecular Formula

C₆H₅BrN₂O₂

Molecular Mass

217.0201

Exact Mass

215.95343941

Charge

0

InChI

InChI=1S/C6H5BrN2O2/c1-4-2-3-8-6(7)5(4)9(10)11/h2-3H,1H3

InChIKey

LRYKMSPHPLXBHF-UHFFFAOYSA-N

Canonic Smiles

[O-][N+](=O)c1c(C)ccnc1Br

Isomeric Smiles

c1cnc(c(c1C)[N+](=O)[O-])Br

Calculated Properties

JChem

H Acceptors

3

H Donor

0

LogD (pH = 5.5)

2.1832535

LogD (pH = 7.4)

2.1832535

Log P

2.1832535

Molar Refractivity

44.732

Polarizability

16.193352

Polar Surface Area

58.71

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