Molecule
ID:120486
General Information
Molecular Formula
C₉H₈ClN₃O₃
Molecular Mass
241.63112
Exact Mass
241.02541881
Charge
0
InChI
InChI=1S/C9H8ClN3O3/c1-5-8(13(14)15)7(4-16-2)6(3-11)9(10)12-5/h4H2,1-2H3
InChIKey
KGHLPTCKXVCLBS-UHFFFAOYSA-N
Canonic Smiles
COCc1c([N+](=O)[O-])c(C)nc(c1C#N)Cl
Isomeric Smiles
c1(c(c(c(nc1C)Cl)C#N)COC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
1.3830225
LogD (pH = 7.4)
1.3830225
Log P
1.3830225
Molar Refractivity
58.9721
Polarizability
21.398895
Polar Surface Area
91.73
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
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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