Molecule

ID:11905

General Information
Structure
MolImage
Molecular Formula
C₃H₇Cl₂F₃O₄
Molecular Mass
234.9864896
Exact Mass
233.96734872
Charge
0
InChI
InChI=1S/C3HCl2F3O.3H2O/c4-2(5)1(9)3(6,7)8;;;/h2H;3*1H2
InChIKey
LCQAKKCZHXCPIM-UHFFFAOYSA-N
Canonic Smiles
ClC(C(=O)C(F)(F)F)Cl.O.O.O
Isomeric Smiles
C(C(=O)C(Cl)Cl)(F)(F)F.O.O.O
Calculated Properties
JChem
Acid pKa
8.003408
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5187767
LogD (pH = 7.4)
2.4235299
Log P
2.5201368
Molar Refractivity
27.1808
Polarizability
10.184989
Polar Surface Area
17.07
Rotatable Bonds
2
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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