Molecule

ID:64552

General Information
Structure
MolImage
Molecular Formula
C₅H₆BrN₃
Molecular Mass
188.02524
Exact Mass
186.97450921
Charge
0
InChI
InChI=1S/C5H6BrN3/c6-3-1-2-4(7)9-5(3)8/h1-2H,(H4,7,8,9)
InChIKey
JCJSQTQQPDJROR-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(n1)N)Br
Isomeric Smiles
c1c(nc(c(c1)Br)N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.3150209
LogD (pH = 7.4)
0.9200817
Log P
1.0553892
Molar Refractivity
41.5517
Polarizability
14.647476
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
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