Molecule
ID:124580
General Information
Molecular Formula
C₅H₄BrN₅O₂
Molecular Mass
246.02156
Exact Mass
244.95483639
Charge
0
InChI
InChI=1S/C5H4BrN5O2/c6-4-8-5(11(12)13)9-10(4)3-1-2-7/h1,3H2
InChIKey
JDNZYJHFVZKKMM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1nn(c(n1)Br)CCC#N
Isomeric Smiles
c1(nc(n(n1)CCC#N)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.1703684
LogD (pH = 7.4)
1.1703684
Log P
1.1703684
Molar Refractivity
58.7943
Polarizability
16.997597
Polar Surface Area
100.32
Rotatable Bonds
3
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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