Molecule
ID:108018
General Information
Molecular Formula
C₆HCl₃N₂O₄
Molecular Mass
271.44214
Exact Mass
269.90018956
Charge
0
InChI
InChI=1S/C6HCl3N2O4/c7-2-1-3(10(12)13)5(9)6(4(2)8)11(14)15/h1H
InChIKey
OFMRACCIIIDSDN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Cl)c(c(c1Cl)[N+](=O)[O-])Cl
Isomeric Smiles
[O-][N+](=O)c1c(Cl)c(c(Cl)c(Cl)c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
19.15875
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.6653483
LogD (pH = 7.4)
3.6653483
Log P
3.6653483
Molar Refractivity
55.1218
Polarizability
20.347345
Polar Surface Area
91.64
Rotatable Bonds
2
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
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Related Proteins
No Data Available
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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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