Molecule

ID:61835

General Information
Structure
MolImage
Molecular Formula
C₇H₆F₃NO₂S
Molecular Mass
225.1882496
Exact Mass
225.0071341
Charge
0
InChI
InChI=1S/C7H6F3NO2S/c1-2-13-5(12)4-3-11-6(14-4)7(8,9)10/h3H,2H2,1H3
InChIKey
KQTWGECEHUVSPX-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc(s1)C(F)(F)F
Isomeric Smiles
s1c(ncc1C(=O)OCC)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3801563
LogD (pH = 7.4)
2.3801563
Log P
2.3801563
Molar Refractivity
43.2753
Polarizability
16.013968
Polar Surface Area
39.19
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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