Molecule

ID:65730

General Information
Structure
MolImage
Molecular Formula
C₅H₄BrN₃O₂
Molecular Mass
218.00816
Exact Mass
216.94868838
Charge
0
InChI
InChI=1S/C5H4BrN3O2/c6-3-1-8-2-4(5(3)7)9(10)11/h1-2H,(H2,7,8)
InChIKey
UXDLBXRMNSJEPB-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cncc(c1N)Br
Isomeric Smiles
c1ncc(c(c1[N+](=O)[O-])N)Br
Calculated Properties
JChem
Acid pKa
18.192423
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2848305
LogD (pH = 7.4)
1.2853773
Log P
1.2853843
Molar Refractivity
42.5448
Polarizability
15.6116905
Polar Surface Area
82.05
Rotatable Bonds
1
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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