Molecule

ID:93528

General Information
Structure
MolImage
Molecular Formula
C₁₂H₇F₃O₂S
Molecular Mass
272.2429896
Exact Mass
272.01188512
Charge
0
InChI
InChI=1S/C12H7F3O2S/c13-12(14,15)10-8(6-9(18-10)11(16)17)7-4-2-1-3-5-7/h1-6H,(H,16,17)
InChIKey
GIUAGKGTDDIMHB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(c(c1)c1ccccc1)C(F)(F)F
Isomeric Smiles
s1c(cc(c1C(F)(F)F)c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3139284
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.0315943
LogD (pH = 7.4)
0.7781099
Log P
4.2012234
Molar Refractivity
61.0981
Polarizability
23.41858
Polar Surface Area
37.3
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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