Molecule

ID:45686

General Information
Structure
MolImage
Molecular Formula
C₅H₆Cl₃NO₃
Molecular Mass
234.46504
Exact Mass
232.9413261
Charge
0
InChI
InChI=1S/C5H6Cl3NO3/c1-2(3(10)11)9-4(12)5(6,7)8/h2H,1H3,(H,9,12)(H,10,11)
InChIKey
BJIGRUOFTMCCOZ-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)NC(=O)C(Cl)(Cl)Cl
Isomeric Smiles
C(C(=O)NC(C(=O)O)C)(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
2.9278693
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5853648
LogD (pH = 7.4)
-3.1897397
Log P
0.9925237
Molar Refractivity
45.4557
Polarizability
17.6844
Polar Surface Area
66.4
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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