Molecule

ID:94271

General Information
Structure
Molecular Formula
C₇H₄F₃NO₂S
Molecular Mass
223.1723696
Exact Mass
222.99148403
Charge
0
InChI
InChI=1S/C7H4F3NO2S/c8-7(9,10)14-6-3-1-5(2-4-6)11(12)13/h1-4H
InChIKey
ILLBHPYCTYQBQI-UHFFFAOYSA-N
Canonic Smiles
FC(Sc1ccc(cc1)[N+](=O)[O-])(F)F
Isomeric Smiles
S(c1ccc(cc1)[N+](=O)[O-])C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8819563
LogD (pH = 7.4)
3.8819563
Log P
3.8819563
Molar Refractivity
46.3682
Polarizability
16.670311
Polar Surface Area
45.82
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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