Molecule

ID:59928

General Information
Structure
MolImage
Molecular Formula
C₉H₄F₃NO₂S
Molecular Mass
247.1937696
Exact Mass
246.99148403
Charge
0
InChI
InChI=1S/C9H4F3NO2S/c10-9(11,12)8-13-5-2-1-4(7(14)15)3-6(5)16-8/h1-3H,(H,14,15)
InChIKey
GSINBWGBXZPBCL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)sc(n2)C(F)(F)F
Isomeric Smiles
c1(nc2c(s1)cc(C(=O)O)cc2)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.862436
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3845178
LogD (pH = 7.4)
-0.20614967
Log P
3.026448
Molar Refractivity
49.8358
Polarizability
19.302557
Polar Surface Area
50.19
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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