Molecule

ID:82034

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃N₂O
Molecular Mass
225.45982
Exact Mass
223.93109577
Charge
0
InChI
InChI=1S/C6H3Cl3N2O/c7-2-1-11-5(6(10)12)4(9)3(2)8/h1H,(H2,10,12)
InChIKey
QVFYSIYIYDCZKU-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1ncc(c(c1Cl)Cl)Cl
Isomeric Smiles
n1cc(c(c(c1C(=O)N)Cl)Cl)Cl
Calculated Properties
JChem
Acid pKa
12.531866
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.804198
LogD (pH = 7.4)
1.8042009
Log P
1.804198
Molar Refractivity
47.0219
Polarizability
18.26869
Polar Surface Area
55.98
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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