Molecule

ID:67142

General Information

Structure

Molecular Formula

C₅H₆BrN₃

Molecular Mass

188.02524

Exact Mass

186.97450921

Charge

0

InChI

InChI=1S/C5H6BrN3/c1-3-4(6)5(7)9-2-8-3/h2H,1H3,(H2,7,8,9)

InChIKey

QOICQCARYUIEJZ-UHFFFAOYSA-N

Canonic Smiles

Brc1c(C)ncnc1N

Isomeric Smiles

c1nc(c(c(n1)C)Br)N

Calculated Properties

JChem

Acid pKa

19.62361

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.4088586

LogD (pH = 7.4)

0.70975363

Log P

0.71538985

Molar Refractivity

39.9505

Polarizability

14.414919

Polar Surface Area

51.8

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