Molecule

ID:44120

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₄NOS
Molecular Mass
291.2645728
Exact Mass
291.03409779
Charge
0
InChI
InChI=1S/C12H9F4NOS/c1-6-10(5-18)19-11(17-6)7-2-3-8(9(13)4-7)12(14,15)16/h2-4,18H,5H2,1H3
InChIKey
SSJKNJYBSHISNC-UHFFFAOYSA-N
Canonic Smiles
OCc1sc(nc1C)c1ccc(c(c1)F)C(F)(F)F
Isomeric Smiles
c1c(c(cc(c1)c1nc(c(s1)CO)C)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.189263
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.173701
LogD (pH = 7.4)
3.1738176
Log P
3.173819
Molar Refractivity
73.7496
Polarizability
23.57986
Polar Surface Area
33.12
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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