Molecule
ID:120490
General Information
Molecular Formula
C₈H₆ClN₃O₂
Molecular Mass
211.60514
Exact Mass
211.01485413
Charge
0
InChI
InChI=1S/C8H6ClN3O2/c1-4-6(3-10)8(9)11-5(2)7(4)12(13)14/h1-2H3
InChIKey
JVWPZCCMTFKYHN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(Cl)nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
c1([N+](=O)[O-])c(c(c(nc1C)Cl)C#N)C
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.020667
LogD (pH = 7.4)
2.020667
Log P
2.020667
Molar Refractivity
52.4462
Polarizability
18.75795
Polar Surface Area
82.5
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
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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