Molecule

ID:124134

General Information
Structure
MolImage
Molecular Formula
C₆H₁₀BrN₅O₃
Molecular Mass
280.0793
Exact Mass
278.99670121
Charge
0
InChI
InChI=1S/C6H9BrN4.HNO3/c1-3-5(7)4(2)11(10-3)6(8)9;2-1(3)4/h1-2H3,(H3,8,9);(H,2,3,4)
InChIKey
WNVSDAGDVVWNJP-UHFFFAOYSA-N
Canonic Smiles
Cc1nn(c(c1Br)C)C(=N)N.[O-][N+](=O)O
Isomeric Smiles
n1(nc(c(c1C)Br)C)C(=N)N.[N+](=O)([O-])O
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9185994
LogD (pH = 7.4)
-1.5978398
Log P
0.49073902
Molar Refractivity
68.2654
Polarizability
17.330364
Polar Surface Area
67.69
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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