Molecule

ID:100692

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₄
Molecular Mass
236.1446896
Exact Mass
236.02964336
Charge
0
InChI
InChI=1S/C9H5F3O3.H2O/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15;/h1-4H,(H,14,15);1H2
InChIKey
RLWRWSIQAWQKJL-UHFFFAOYSA-N
Canonic Smiles
O=C(C(c1ccc(cc1)F)(F)F)C(=O)O.O
Isomeric Smiles
Fc1ccc(cc1)C(F)(F)C(=O)C(=O)O.O
Calculated Properties
JChem
Acid pKa
2.3079536
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.21710476
LogD (pH = 7.4)
-0.7068162
Log P
2.810924
Molar Refractivity
43.0468
Polarizability
16.022282
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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