Molecule

ID:67178

General Information

Structure

Molecular Formula

C₄H₄BrN₃

Molecular Mass

173.99866

Exact Mass

172.95885914

Charge

0

InChI

InChI=1S/C4H4BrN3/c5-4-7-2-1-3(6)8-4/h1-2H,(H2,6,7,8)

InChIKey

QILIOIATCPZRJQ-UHFFFAOYSA-N

Canonic Smiles

Nc1ccnc(n1)Br

Isomeric Smiles

c1(nc(ccn1)N)Br

Calculated Properties

JChem

H Acceptors

3

H Donor

1

LogD (pH = 5.5)

0.8733125

LogD (pH = 7.4)

0.87386316

Log P

0.87387013

Molar Refractivity

35.8337

Polarizability

12.786207

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

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Molecule Details

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References

Bioactivity