Molecule
ID:67369
General Information
Molecular Formula
C₅H₄ClN₃O₂
Molecular Mass
173.55716
Exact Mass
172.99920406
Charge
0
InChI
InChI=1S/C5H4ClN3O2/c6-4-2-1-3(9(10)11)5(7)8-4/h1-2H,(H2,7,8)
InChIKey
WERABQRUGJIMKQ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(nc1N)Cl
Isomeric Smiles
c1(c(ccc(n1)Cl)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.625638
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.935311
LogD (pH = 7.4)
1.935311
Log P
1.935311
Molar Refractivity
41.1016
Polarizability
14.563345
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
No Data Available
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Molecule Details
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References
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Bioactivity
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