Molecule

ID:67166

General Information
Structure
MolImage
Molecular Formula
C₅H₅ClN₄O₂
Molecular Mass
188.5718
Exact Mass
188.0101031
Charge
0
InChI
InChI=1S/C5H5ClN4O2/c1-7-5-3(10(11)12)4(6)8-2-9-5/h2H,1H3,(H,7,8,9)
InChIKey
HJCNZFOBWVEBNC-UHFFFAOYSA-N
Canonic Smiles
CNc1ncnc(c1[N+](=O)[O-])Cl
Isomeric Smiles
c1nc(c(c(n1)Cl)[N+](=O)[O-])NC
Calculated Properties
JChem
Acid pKa
14.769383
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.531177
LogD (pH = 7.4)
1.5311772
Log P
1.5311772
Molar Refractivity
45.4162
Polarizability
15.601453
Polar Surface Area
80.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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