Molecule

ID:66914

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrN₃
Molecular Mass
173.99866
Exact Mass
172.95885914
Charge
0
InChI
InChI=1S/C4H4BrN3/c5-3-4(6)8-2-1-7-3/h1-2H,(H2,6,8)
InChIKey
BFEUGUAUYFATRV-UHFFFAOYSA-N
Canonic Smiles
Nc1nccnc1Br
Isomeric Smiles
c1(c(nccn1)Br)N
Calculated Properties
JChem
Acid pKa
17.867931
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.27767512
LogD (pH = 7.4)
0.27770677
Log P
0.2777072
Molar Refractivity
35.2231
Polarizability
12.743619
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
No Data Available
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Molecule Details
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References
Bioactivity
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