Molecule

ID:94516

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₃S
Molecular Mass
303.2570296
Exact Mass
303.01769878
Charge
0
InChI
InChI=1S/C12H8F3NO3S/c1-6-16-9(10(20-6)11(17)18)7-2-4-8(5-3-7)19-12(13,14)15/h2-5H,1H3,(H,17,18)
InChIKey
MPIPDDSPJIASBB-UHFFFAOYSA-N
Canonic Smiles
Cc1sc(c(n1)c1ccc(cc1)OC(F)(F)F)C(=O)O
Isomeric Smiles
s1c(c(c2ccc(cc2)OC(F)(F)F)nc1C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.237749
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7633159
LogD (pH = 7.4)
0.5699114
Log P
4.009313
Molar Refractivity
60.5819
Polarizability
25.128487
Polar Surface Area
59.42
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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