Molecule

ID:22286

General Information
Structure
Molecular Formula
C₆H₂ClN₃O₂
Molecular Mass
183.55198
Exact Mass
182.983554
Charge
0
InChI
InChI=1S/C6H2ClN3O2/c7-4-1-6(10(11)12)5(2-8)9-3-4/h1,3H
InChIKey
UFTRTPYMNGYVGO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Cl)cnc1C#N
Isomeric Smiles
c1(c(cc(cn1)Cl)[N+](=O)[O-])C#N
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.5415487
LogD (pH = 7.4)
1.5415487
Log P
1.5415487
Molar Refractivity
40.376
Polarizability
15.222056
Polar Surface Area
79.82
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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