Molecule

ID:9249

General Information
Structure
Molecular Formula
C₇HF₇S
Molecular Mass
250.1366624
Exact Mass
249.96871857
Charge
0
InChI
InChI=1S/C7HF7S/c8-2-1(7(12,13)14)3(9)5(11)6(15)4(2)10/h15H
InChIKey
BXMOMKVOHOSVJH-UHFFFAOYSA-N
Canonic Smiles
Fc1c(S)c(F)c(c(c1F)C(F)(F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)S)F)F)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.5133564
H Acceptors
0
H Donor
1
LogD (pH = 5.5)
2.1899805
LogD (pH = 7.4)
2.0903146
Log P
3.5151093
Molar Refractivity
40.9071
Polarizability
14.3696165
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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