Molecule
ID:120487
General Information
Molecular Formula
C₆HBrN₄O₂
Molecular Mass
241.00174
Exact Mass
239.92828729
Charge
0
InChI
InChI=1S/C6HBrN4O2/c7-2-1-3(12)5(9-8)6-4(2)10-13-11-6/h1H
InChIKey
CGUPZSBSJPZKTJ-UHFFFAOYSA-N
Canonic Smiles
[N-]=[N+]=C1C(=O)C=C(c2c1non2)Br
Isomeric Smiles
c12c(C(=CC(=O)C1=[N+]=[N-])Br)non2
Calculated Properties
JChem
Acid pKa
8.501618
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-0.6228243
LogD (pH = 7.4)
-0.6301429
Log P
-0.6227245
Molar Refractivity
46.0258
Polarizability
16.58335
Polar Surface Area
73.06
Rotatable Bonds
0
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
No Data Available
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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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