Molecule
ID:123888
General Information
Molecular Formula
C₁₁H₆F₃NO₃S
Molecular Mass
289.2304496
Exact Mass
289.00204872
Charge
0
InChI
InChI=1S/C11H6F3NO3S/c1-4-9(10(16)17)19-11(15-4)18-6-3-2-5(12)7(13)8(6)14/h2-3H,1H3,(H,16,17)
InChIKey
WKUUOEMSZQLMTC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sc(nc1C)Oc1ccc(c(c1F)F)F
Isomeric Smiles
c1(sc(nc1C)Oc1c(c(c(cc1)F)F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0627408
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.7609929
LogD (pH = 7.4)
-0.30058092
Log P
3.166074
Molar Refractivity
59.2615
Polarizability
22.11651
Polar Surface Area
59.42
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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