Molecule

ID:58505

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₅
Molecular Mass
214.02276
Exact Mass
212.96500715
Charge
0
InChI
InChI=1S/C5H4BrN5/c6-5-10-2-3(7)8-1-9-4(2)11-5/h1H,(H3,7,8,9,10,11)
InChIKey
FVXHPCVBOXMRJP-UHFFFAOYSA-N
Canonic Smiles
Brc1nc2c([nH]1)ncnc2N
Isomeric Smiles
n1cnc2c(c1N)nc([nH]2)Br
Calculated Properties
JChem
Acid pKa
8.144875
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.46142957
LogD (pH = 7.4)
0.42783177
Log P
0.4905969
Molar Refractivity
45.8443
Polarizability
16.433836
Polar Surface Area
80.48
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
References
Bioactivity
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