Molecule

ID:67180

General Information

Structure

MolImage

Molecular Formula

C₅H₆BrN₃

Molecular Mass

188.02524

Exact Mass

186.97450921

Charge

0

InChI

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

InChIKey

QOGNMKRPXKNSPZ-UHFFFAOYSA-N

Canonic Smiles

Cc1cc(Br)nc(n1)N

Isomeric Smiles

c1(nc(cc(n1)C)Br)N

Calculated Properties

JChem

Acid pKa

16.367943

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.9988592

LogD (pH = 7.4)

1.0051594

Log P

1.0052403

Molar Refractivity

40.4252

Polarizability

14.456183

Polar Surface Area

51.8

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