Molecule

ID:45164

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃N₂O₃
Molecular Mass
257.45862
Exact Mass
255.92092501
Charge
0
InChI
InChI=1S/C6H3Cl3N2O3/c7-6(8,9)5(12)4-1-3(2-10-4)11(13)14/h1-2,10H
InChIKey
XFHRTOGIBMVNEV-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)[N+](=O)[O-]
Isomeric Smiles
C(=O)(C(Cl)(Cl)Cl)c1[nH]cc(c1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
8.7633915
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2229233
LogD (pH = 7.4)
2.2054365
Log P
2.2231512
Molar Refractivity
53.9364
Polarizability
19.632215
Polar Surface Area
78.68
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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