Molecule

ID:93042

General Information
Structure
MolImage
Molecular Formula
C₁₀H₇F₃N₂S
Molecular Mass
244.2361896
Exact Mass
244.02820389
Charge
0
InChI
InChI=1S/C10H7F3N2S/c11-10(12,13)7-3-1-2-4-8(7)15-6-5-14-9(15)16/h1-6H,(H,14,16)
InChIKey
SHEVDRLIPIJLJW-UHFFFAOYSA-N
Canonic Smiles
S=c1[nH]ccn1c1ccccc1C(F)(F)F
Isomeric Smiles
[nH]1ccn(c1=S)c1c(cccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
9.866426
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
3.28146
LogD (pH = 7.4)
3.2801077
Log P
3.2814775
Molar Refractivity
58.9835
Polarizability
21.635756
Polar Surface Area
15.27
Rotatable Bonds
2
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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