Molecule

ID:96613

General Information
Structure
MolImage
Molecular Formula
C₉H₉F₃O₃
Molecular Mass
222.1611696
Exact Mass
222.05037881
Charge
0
InChI
InChI=1S/C9H9F3O3/c1-3-14-8(13)6-4-5(2)15-7(6)9(10,11)12/h4H,3H2,1-2H3
InChIKey
BXGRWYGEMRIAHC-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(oc1C(F)(F)F)C
Isomeric Smiles
o1c(cc(c1C(F)(F)F)C(=O)OCC)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.471187
LogD (pH = 7.4)
2.471187
Log P
2.471187
Molar Refractivity
46.3462
Polarizability
16.698114
Polar Surface Area
39.44
Rotatable Bonds
4
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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