Molecule

ID:43352

General Information
Structure
Molecular Formula
C₁₆H₁₀F₃NOS
Molecular Mass
321.3169096
Exact Mass
321.04351961
Charge
0
InChI
InChI=1S/C16H10F3NOS/c17-16(18,19)12-8-4-7-11(9-12)15-20-14(21)13(22-15)10-5-2-1-3-6-10/h1-9,21H
InChIKey
WASXEFAKRSPYPU-UHFFFAOYSA-N
Canonic Smiles
Oc1nc(sc1c1ccccc1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
s1c(c(nc1c1cccc(c1)C(F)(F)F)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.963426
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.469466
LogD (pH = 7.4)
5.468329
Log P
5.469481
Molar Refractivity
89.5564
Polarizability
30.882965
Polar Surface Area
33.12
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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