Molecule

ID:94957

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃N₂OS
Molecular Mass
248.2248896
Exact Mass
248.02311851
Charge
0
InChI
InChI=1S/C9H7F3N2OS/c10-9(11,12)4-15-5-1-2-6-7(3-5)16-8(13)14-6/h1-3H,4H2,(H2,13,14)
InChIKey
AUASPYTYDDWIAM-UHFFFAOYSA-N
Canonic Smiles
Nc1nc2c(s1)cc(cc2)OCC(F)(F)F
Isomeric Smiles
s1c(nc2ccc(cc12)OCC(F)(F)F)N
Calculated Properties
JChem
Acid pKa
16.48774
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7044663
LogD (pH = 7.4)
2.7653813
Log P
2.7662208
Molar Refractivity
53.2157
Polarizability
20.487652
Polar Surface Area
48.14
Rotatable Bonds
3
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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