Molecule
ID:70068
General Information
Molecular Formula
C₅H₄BrN₃O₂
Molecular Mass
218.00816
Exact Mass
216.94868838
Charge
0
InChI
InChI=1S/C5H4BrN3O2/c6-5-4(9(10)11)3(7)1-2-8-5/h1-2H,(H2,7,8)
InChIKey
NHZOXEVQBKIVMY-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(N)ccnc1Br
Isomeric Smiles
c1(c(c(ccn1)N)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
19.719711
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4908999
LogD (pH = 7.4)
1.4909062
Log P
1.4909062
Molar Refractivity
43.387
Polarizability
15.659298
Polar Surface Area
82.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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