Molecule

ID:69727

General Information

Structure

Molecular Formula

C₆H₃BrN₂O

Molecular Mass

199.00482

Exact Mass

197.94287473

Charge

0

InChI

InChI=1S/C6H3BrN2O/c7-4-1-5-6(8-2-4)10-3-9-5/h1-3H

InChIKey

ZFNFJJDYESCFHJ-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2ncoc2nc1

Isomeric Smiles

c12c(cc(cn1)Br)nco2

Calculated Properties

JChem

H Acceptors

2

H Donor

0

LogD (pH = 5.5)

1.2384076

LogD (pH = 7.4)

1.2384076

Log P

1.2384076

Molar Refractivity

38.1416

Polarizability

15.225176

Polar Surface Area

38.92

Rotatable Bonds

0

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