Molecule

ID:95051

General Information
Structure
MolImage
Molecular Formula
C₇H₇F₃N₂O₂S
Molecular Mass
240.2028896
Exact Mass
240.01803313
Charge
0
InChI
InChI=1S/C7H7F3N2O2S/c8-7(9,10)4-1-2-5(11)6(3-4)15(12,13)14/h1-3H,11H2,(H2,12,13,14)
InChIKey
DUUMQJFIEARDDL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1S(=O)(=O)N)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(c1c(ccc(c1)C(F)(F)F)N)N
Calculated Properties
JChem
Acid pKa
10.340662
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.6281848
LogD (pH = 7.4)
0.6277582
Log P
0.6281991
Molar Refractivity
48.89
Polarizability
18.191755
Polar Surface Area
86.18
Rotatable Bonds
2
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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