Molecule

ID:100788

General Information
Structure
Molecular Formula
C₁₂H₁₁F₃N₂S
Molecular Mass
272.2893496
Exact Mass
272.05950402
Charge
0
InChI
InChI=1S/C12H11F3N2S/c1-16-6-10-7-18-11(17-10)8-2-4-9(5-3-8)12(13,14)15/h2-5,7,16H,6H2,1H3
InChIKey
IBCDDBBGPGTKNC-UHFFFAOYSA-N
Canonic Smiles
CNCc1csc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
n1c(c2ccc(cc2)C(F)(F)F)scc1CNC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.52154034
LogD (pH = 7.4)
2.241417
Log P
3.174478
Molar Refractivity
75.0675
Polarizability
24.636408
Polar Surface Area
24.92
Rotatable Bonds
4
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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