Molecule
ID:82177
General Information
Molecular Formula
C₅H₈Cl₃NO₃
Molecular Mass
236.48092
Exact Mass
234.95697616
Charge
0
InChI
InChI=1S/C5H8Cl3NO3/c1-2-12-4(11)9-3(10)5(6,7)8/h3,10H,2H2,1H3,(H,9,11)
InChIKey
ITMSAWKLJVGBIT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)NC(C(Cl)(Cl)Cl)O
Isomeric Smiles
N(C(C(Cl)(Cl)Cl)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.437148
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.3803743
LogD (pH = 7.4)
1.3768901
Log P
1.3804189
Molar Refractivity
46.7192
Polarizability
18.41778
Polar Surface Area
58.56
Rotatable Bonds
4
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
No Data Available
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Related Proteins
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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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