Molecule

ID:63577

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

InChI=1S/C6H4BrN3/c7-4-3-10-6-5(4)8-1-2-9-6/h1-3H,(H,9,10)

InChIKey

BIVCAYYYCIWBLQ-UHFFFAOYSA-N

Canonic Smiles

Brc1c[nH]c2c1nccn2

Isomeric Smiles

c12[nH]cc(Br)c1nccn2

Calculated Properties

JChem

Acid pKa

12.611488

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.1583873

LogD (pH = 7.4)

1.1587211

Log P

1.158728

Molar Refractivity

40.0341

Polarizability

15.956937

Polar Surface Area

41.57

Rotatable Bonds

0

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Registration numbers

Properties

Related Proteins

No Data Available

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Molecular Spectra

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Molecule Details

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References

Bioactivity