Molecule

ID:63371

General Information

Structure

MolImage

Molecular Formula

C₆H₄BrN₃

Molecular Mass

198.02006

Exact Mass

196.95885914

Charge

0

InChI

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

InChIKey

XPHWCAKVRKUXLK-UHFFFAOYSA-N

Canonic Smiles

Brc1cc2ncnc2[nH]c1

Isomeric Smiles

c12cc(Br)c[nH]c1ncn2

Calculated Properties

JChem

Acid pKa

8.025122

H Acceptors

2

H Donor

1

LogD (pH = 5.5)

1.669316

LogD (pH = 7.4)

1.5819823

Log P

1.6705625

Molar Refractivity

41.0122

Polarizability

15.947737

Polar Surface Area

41.57

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

No Data Available

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Molecule Details

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References

Bioactivity