Molecule

ID:100632

General Information
Structure
MolImage
Molecular Formula
C₉H₆ClF₃O
Molecular Mass
222.5915496
Exact Mass
222.00592715
Charge
0
InChI
InChI=1S/C9H6ClF3O/c10-8(14)5-6-2-1-3-7(4-6)9(11,12)13/h1-4H,5H2
InChIKey
FEVJJJQOPGZSIG-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)Cc1cccc(c1)C(F)(F)F
Isomeric Smiles
O=C(Cc1cc(ccc1)C(F)(F)F)Cl
Calculated Properties
JChem
Acid pKa
14.773277
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.0221722
LogD (pH = 7.4)
3.0221722
Log P
3.0221722
Molar Refractivity
47.1978
Polarizability
17.24726
Polar Surface Area
17.07
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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