Molecule

ID:66820

General Information
Structure
MolImage
Molecular Formula
C₄H₄BrN₃
Molecular Mass
173.99866
Exact Mass
172.95885914
Charge
0
InChI
InChI=1S/C4H4BrN3/c5-3-1-7-2-8-4(3)6/h1-2H,(H2,6,7,8)
InChIKey
IIFAONYUCDAVGA-UHFFFAOYSA-N
Canonic Smiles
Brc1cncnc1N
Isomeric Smiles
c1nc(c(cn1)Br)N
Calculated Properties
JChem
Acid pKa
19.334772
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.5238302
LogD (pH = 7.4)
0.58320355
Log P
0.58401966
Molar Refractivity
35.359
Polarizability
12.696259
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
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