Molecule

ID:54267

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NO₂S
Molecular Mass
251.2255296
Exact Mass
251.02278416
Charge
0
InChI
InChI=1S/C9H8F3NO2S/c1-15-7(14)5-16-8-6(9(10,11)12)3-2-4-13-8/h2-4H,5H2,1H3
InChIKey
BJUVWOFMDQZRRW-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CSc1ncccc1C(F)(F)F
Isomeric Smiles
c1cnc(c(c1)C(F)(F)F)SCC(=O)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1681476
LogD (pH = 7.4)
2.1686337
Log P
2.16864
Molar Refractivity
53.9485
Polarizability
20.100306
Polar Surface Area
39.19
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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