Molecule
ID:81870
General Information
Molecular Formula
C₅H₇Cl₃O₂
Molecular Mass
205.46688
Exact Mass
203.9511625
Charge
0
InChI
InChI=1S/C5H7Cl3O2/c1-3(9)2-4(10)5(6,7)8/h4,10H,2H2,1H3
InChIKey
HWXDMAWAKHEIDB-UHFFFAOYSA-N
Canonic Smiles
OC(C(Cl)(Cl)Cl)CC(=O)C
Isomeric Smiles
ClC(C(CC(=O)C)O)(Cl)Cl
Calculated Properties
JChem
Acid pKa
12.239877
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1609675
LogD (pH = 7.4)
1.1609613
Log P
1.1609676
Molar Refractivity
42.2211
Polarizability
16.45061
Polar Surface Area
37.3
Rotatable Bonds
3
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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