Molecule

ID:98938

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₄O₃
Molecular Mass
238.1357528
Exact Mass
238.02530693
Charge
0
InChI
InChI=1S/C9H6F4O3/c10-8-5(4-7(14)15)2-1-3-6(8)16-9(11,12)13/h1-3H,4H2,(H,14,15)
InChIKey
QTEFUQHCNAYNNO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1F)OC(F)(F)F
Isomeric Smiles
O=C(Cc1c(c(ccc1)OC(F)(F)F)F)O
Calculated Properties
JChem
Acid pKa
3.2182448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9246707
LogD (pH = 7.4)
-0.25737005
Log P
3.1848075
Molar Refractivity
40.6523
Polarizability
16.569296
Polar Surface Area
46.53
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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