Molecule

ID:54900

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₄
Molecular Mass
213.0347
Exact Mass
211.96975818
Charge
0
InChI
InChI=1S/C6H5BrN4/c7-3-1-9-5-4(3)10-2-11-6(5)8/h1-2,9H,(H2,8,10,11)
InChIKey
SKJNVSMBUJLYOI-UHFFFAOYSA-N
Canonic Smiles
Brc1c[nH]c2c1ncnc2N
Isomeric Smiles
c1nc2c(c(n1)N)[nH]cc2Br
Calculated Properties
JChem
Acid pKa
12.567444
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.8520939
LogD (pH = 7.4)
1.0650756
Log P
1.068632
Molar Refractivity
46.0735
Polarizability
17.733046
Polar Surface Area
67.59
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
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Molecule Details
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References
Bioactivity
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