Molecule

ID:55756

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁Br₂N₃
Molecular Mass
272.96894
Exact Mass
270.93197137
Charge
0
InChI
InChI=1S/C5H9N3.2BrH/c1-4-5(2-6)3-7-8-4;;/h3H,2,6H2,1H3,(H,7,8);2*1H
InChIKey
PDVVOKDVCIJRHE-UHFFFAOYSA-N
Canonic Smiles
NCc1cn[nH]c1C.Br.Br
Isomeric Smiles
[nH]1c(c(cn1)CN)C.Br.Br
Calculated Properties
JChem
Acid pKa
14.334147
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.3314927
LogD (pH = 7.4)
-2.1091979
Log P
-0.39724043
Molar Refractivity
33.3685
Polarizability
12.260717
Polar Surface Area
54.7
Rotatable Bonds
1
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
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