Molecule

ID:9301

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃S
Molecular Mass
178.1748096
Exact Mass
178.00640582
Charge
0
InChI
InChI=1S/C7H5F3S/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChIKey
WCMLRSZJUIKVCW-UHFFFAOYSA-N
Canonic Smiles
FC(c1ccc(cc1)S)(F)F
Isomeric Smiles
c1c(ccc(c1)S)C(F)(F)F
Calculated Properties
JChem
Acid pKa
5.0845304
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.428065
LogD (pH = 7.4)
1.5686805
Log P
2.9443014
Molar Refractivity
40.0415
Polarizability
14.502221
Polar Surface Area
0.0
Rotatable Bonds
1
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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