Molecule

ID:36636

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉F₃N₂O₃S₂
Molecular Mass
350.3366696
Exact Mass
350.00066882
Charge
0
InChI
InChI=1S/C12H9F3N2O3S2/c13-12(14,15)20-7-4-2-1-3-6(7)16-9(18)5-8-10(19)17-11(21)22-8/h1-4,8H,5H2,(H,16,18)(H,17,19,21)
InChIKey
FPFSURLFSRBTGX-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccccc1OC(F)(F)F)CC1SC(=NC1=O)S
Isomeric Smiles
N1=C(SC(C1=O)CC(=O)Nc1c(OC(F)(F)F)cccc1)S
Calculated Properties
JChem
Acid pKa
5.837661
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.2455158
LogD (pH = 7.4)
2.3796184
Log P
3.3956168
Molar Refractivity
73.8652
Polarizability
29.023891
Polar Surface Area
67.76
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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