Molecule

ID:45691

General Information
Structure
MolImage
Molecular Formula
C₆H₈Cl₃NO₃
Molecular Mass
248.49162
Exact Mass
246.95697616
Charge
0
InChI
InChI=1S/C6H8Cl3NO3/c1-5(2,4(12)13)10-3(11)6(7,8)9/h1-2H3,(H,10,11)(H,12,13)
InChIKey
JFYGLGVPKRDJBH-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)NC(C(=O)O)(C)C
Isomeric Smiles
C(C(=O)NC(C(=O)O)(C)C)(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
3.0677981
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.075303
LogD (pH = 7.4)
-2.7547429
Log P
1.4252896
Molar Refractivity
50.169
Polarizability
19.466124
Polar Surface Area
66.4
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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