Molecule

ID:97138

General Information
Structure
Molecular Formula
C₃HCl₂F₃O
Molecular Mass
180.9406496
Exact Mass
179.93565467
Charge
0
InChI
InChI=1S/C3HCl2F3O/c4-2(5)1(9)3(6,7)8/h2H
InChIKey
LPKWVIATMJLTEK-UHFFFAOYSA-N
Canonic Smiles
ClC(C(=O)C(F)(F)F)Cl
Isomeric Smiles
ClC(Cl)C(=O)C(F)(F)F
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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