Molecule

ID:65710

General Information

Structure

MolImage

Molecular Formula

C₅H₆BrN₃

Molecular Mass

188.02524

Exact Mass

186.97450921

Charge

0

InChI

InChI=1S/C5H6BrN3/c6-5-4(8)3(7)1-2-9-5/h1-2H,8H2,(H2,7,9)

InChIKey

XXYYHVZFUOKDPI-UHFFFAOYSA-N

Canonic Smiles

Nc1c(N)ccnc1Br

Isomeric Smiles

c1(c(c(ccn1)N)N)Br

Calculated Properties

JChem

H Acceptors

3

H Donor

2

LogD (pH = 5.5)

-0.33888018

LogD (pH = 7.4)

0.06300322

Log P

0.07199612

Molar Refractivity

41.7669

Polarizability

14.691832

Polar Surface Area

64.93

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