Molecule

ID:100413

General Information
Structure
Molecular Formula
C₁₃H₁₀F₆N₂S
Molecular Mass
340.2873192
Exact Mass
340.04688865
Charge
0
InChI
InChI=1S/C13H10F6N2S/c14-12(15,16)7-1-2-9-8(5-7)10(22-4-3-20)6-11(21-9)13(17,18)19/h1-2,5-6H,3-4,20H2
InChIKey
FDPWAZZMGNKDCZ-UHFFFAOYSA-N
Canonic Smiles
NCCSc1cc(nc2c1cc(cc2)C(F)(F)F)C(F)(F)F
Isomeric Smiles
n1c(cc(c2c1ccc(c2)C(F)(F)F)SCCN)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.8559489
LogD (pH = 7.4)
1.7940304
Log P
3.8439956
Molar Refractivity
72.4666
Polarizability
27.482647
Polar Surface Area
38.91
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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