Molecule

ID:9023

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)7(13)5-1-3-6(4-2-5)8(14)15/h1-4H,(H,14,15)
InChIKey
WLTZCRCZDLLXQP-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1ccc(cc1)C(=O)O
Isomeric Smiles
c1c(ccc(c1)C(=O)O)C(=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5964448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.42201775
LogD (pH = 7.4)
-1.023472
Log P
2.3208048
Molar Refractivity
44.7272
Polarizability
16.021433
Polar Surface Area
54.37
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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