Molecule

ID:93711

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈F₃NO₂S
Molecular Mass
287.2576296
Exact Mass
287.02278416
Charge
0
InChI
InChI=1S/C12H8F3NO2S/c13-12(14,15)8-3-1-2-7-9(19-6-10(17)18)4-5-16-11(7)8/h1-5H,6H2,(H,17,18)
InChIKey
FJECZMWWGLMKIL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1ccnc2c1cccc2C(F)(F)F
Isomeric Smiles
n1ccc(c2cccc(c12)C(F)(F)F)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.95095
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1736873
LogD (pH = 7.4)
-0.4218412
Log P
2.4418993
Molar Refractivity
64.9441
Polarizability
25.282322
Polar Surface Area
50.19
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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