Molecule

ID:65582

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₅
Molecular Mass
214.02276
Exact Mass
212.96500715
Charge
0
InChI
InChI=1S/C5H4BrN5/c6-3-2-4(7)8-1-9-5(2)11-10-3/h1H,(H3,7,8,9,10,11)
InChIKey
GZQVGSRUUTUJNG-UHFFFAOYSA-N
Canonic Smiles
Nc1ncnc2c1c(Br)n[nH]2
Isomeric Smiles
n1cnc2c(c1N)c(n[nH]2)Br
Calculated Properties
JChem
Acid pKa
8.869761
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.35027838
LogD (pH = 7.4)
-0.06659584
Log P
0.48006558
Molar Refractivity
46.1689
Polarizability
16.387691
Polar Surface Area
80.48
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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