Molecule

ID:93209

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₂
Molecular Mass
204.1458896
Exact Mass
204.03981412
Charge
0
InChI
InChI=1S/C9H7F3O2/c1-5-2-3-6(9(10,11)12)4-7(5)8(13)14/h2-4H,1H3,(H,13,14)
InChIKey
STJUSBSLJXOSDU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1C)C(F)(F)F
Isomeric Smiles
OC(=O)c1c(ccc(c1)C(F)(F)F)C
Calculated Properties
JChem
Acid pKa
3.8134842
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3329257
LogD (pH = 7.4)
-0.23403953
Log P
3.0220985
Molar Refractivity
44.3291
Polarizability
15.742295
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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