Molecule

ID:40797

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂OS
Molecular Mass
236.2141896
Exact Mass
236.02311851
Charge
0
InChI
InChI=1S/C8H7F3N2OS/c1-13-7-5(2-4(3-14)15-7)6(12-13)8(9,10)11/h2,14H,3H2,1H3
InChIKey
YSHWBUOEHZKSIO-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c(s1)n(nc2C(F)(F)F)C
Isomeric Smiles
c12c(nn(c1sc(c2)CO)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.147857
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1845176
LogD (pH = 7.4)
2.1845176
Log P
2.1845176
Molar Refractivity
59.5211
Polarizability
18.246609
Polar Surface Area
38.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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