Molecule

ID:98857

General Information
Structure
MolImage
Molecular Formula
C₉H₅F₃O₃
Molecular Mass
218.1294096
Exact Mass
218.01907868
Charge
0
InChI
InChI=1S/C9H5F3O3/c10-9(11,12)15-5-1-2-8-6(3-5)7(13)4-14-8/h1-3H,4H2
InChIKey
QMLMFMUNQFRPSE-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c1cc(cc2)OC(F)(F)F
Isomeric Smiles
O1c2ccc(cc2C(=O)C1)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
7.968537
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5041907
LogD (pH = 7.4)
2.401998
Log P
2.5056627
Molar Refractivity
39.4352
Polarizability
16.145828
Polar Surface Area
35.53
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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