Molecule

ID:42128

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈F₃NO₂S
Molecular Mass
263.2362296
Exact Mass
263.02278416
Charge
0
InChI
InChI=1S/C10H8F3NO2S/c11-7(8(12)13)3-5-17-9-6(10(15)16)2-1-4-14-9/h1-2,4H,3,5H2,(H,15,16)
InChIKey
QXTRKVVFQXNLMU-UHFFFAOYSA-N
Canonic Smiles
FC(=C(CCSc1ncccc1C(=O)O)F)F
Isomeric Smiles
c1(C(=O)O)c(nccc1)SCCC(=C(F)F)F
Calculated Properties
JChem
Acid pKa
3.7037714
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.43525115
LogD (pH = 7.4)
-1.0450624
Log P
2.1231031
Molar Refractivity
69.5644
Polarizability
21.419039
Polar Surface Area
50.19
Rotatable Bonds
5
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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