Molecule

ID:44117

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₄NO₂S
Molecular Mass
333.3012528
Exact Mass
333.04466248
Charge
0
InChI
InChI=1S/C14H11F4NO2S/c1-3-21-13(20)11-7(2)19-12(22-11)8-4-5-9(10(15)6-8)14(16,17)18/h4-6H,3H2,1-2H3
InChIKey
LCWBJARQUMMJMT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)c1nc(c(s1)C(=O)OCC)C)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.301451
LogD (pH = 7.4)
4.3014536
Log P
4.3014536
Molar Refractivity
83.7076
Polarizability
27.430504
Polar Surface Area
39.19
Rotatable Bonds
5
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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