Molecule

ID:82809

General Information
Structure
Molecular Formula
C₆H₂ClN₃O₃
Molecular Mass
199.55138
Exact Mass
198.97846862
Charge
0
InChI
InChI=1S/C6H2ClN3O3/c7-3-1-2-4-5(9-13-8-4)6(3)10(11)12/h1-2H
InChIKey
JJXNKZYCHQVCND-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(Cl)ccc2c1non2
Isomeric Smiles
[N+](=O)(c1c(ccc2nonc12)Cl)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8672974
LogD (pH = 7.4)
1.8672974
Log P
1.8672974
Molar Refractivity
44.2643
Polarizability
16.928623
Polar Surface Area
84.74
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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