Molecule

ID:98455

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)7-3-1-2-6(4-7)8-5-16-9(14)15-8/h1-5H,(H2,14,15)
InChIKey
ZZDBATBJNFVJCB-UHFFFAOYSA-N
Canonic Smiles
Nc1scc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(scc1c1cccc(c1)C(F)(F)F)N
Calculated Properties
JChem
Acid pKa
16.700697
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3828824
LogD (pH = 7.4)
3.3980892
Log P
3.3982868
Molar Refractivity
56.178
Polarizability
21.261549
Polar Surface Area
38.91
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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