Molecule

ID:41545

General Information
Structure
Molecular Formula
C₁₂H₈F₃NO₂S
Molecular Mass
287.2576296
Exact Mass
287.02278416
Charge
0
InChI
InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-7(2-4-8)11-16-9(6-19-11)5-10(17)18/h1-4,6H,5H2,(H,17,18)
InChIKey
IOSJMGIPOGWVTB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)c1ccc(cc1)C(F)(F)F
Isomeric Smiles
c1c(ccc(c1)c1scc(n1)CC(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.21871
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2452872
LogD (pH = 7.4)
0.52934104
Log P
3.558256
Molar Refractivity
73.2773
Polarizability
23.822529
Polar Surface Area
50.19
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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