Molecule
ID:24881
General Information
Molecular Formula
C₄H₄BrN₃O₂
Molecular Mass
205.99746
Exact Mass
204.94868838
Charge
0
InChI
InChI=1S/C4H4BrN3O2/c1-2-3(5)4(7-6-2)8(9)10/h1H3,(H,6,7)
InChIKey
LJUWTSNDTLVFEK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1[nH]nc(c1Br)C
Isomeric Smiles
c1(c(c(n[nH]1)C)Br)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
6.003935
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.0917488
LogD (pH = 7.4)
1.00192905E-4
Log P
1.2068278
Molar Refractivity
38.5377
Polarizability
14.064361
Polar Surface Area
74.5
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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