Molecule

ID:40722

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₃NOS
Molecular Mass
235.2261296
Exact Mass
235.02786954
Charge
0
InChI
InChI=1S/C9H8F3NOS/c10-9(11,12)6-2-1-3-7(4-6)14-5-8(13)15/h1-4H,5H2,(H2,13,15)
InChIKey
OXPKSHGBXIELIA-UHFFFAOYSA-N
Canonic Smiles
NC(=S)COc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(cccc1OCC(=S)N)C(F)(F)F
Calculated Properties
JChem
Acid pKa
11.106222
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2543342
LogD (pH = 7.4)
2.2544096
Log P
2.2543333
Molar Refractivity
54.3926
Polarizability
20.357414
Polar Surface Area
35.25
Rotatable Bonds
4
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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