Molecule

ID:99898

General Information
Structure
MolImage
Molecular Formula
C₈H₈BF₃O₂S
Molecular Mass
236.0191296
Exact Mass
236.02901556
Charge
0
InChI
InChI=1S/C8H8BF3O2S/c1-15-7-3-5(8(10,11)12)2-6(4-7)9(13)14/h2-4,13-14H,1H3
InChIKey
XIGZIOYWOLFBMQ-UHFFFAOYSA-N
Canonic Smiles
CSc1cc(cc(c1)C(F)(F)F)B(O)O
Isomeric Smiles
B(c1cc(cc(c1)C(F)(F)F)SC)(O)O
Calculated Properties
JChem
Acid pKa
8.5981245
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1775556
LogD (pH = 7.4)
3.151357
Log P
3.1779
Molar Refractivity
49.3361
Polarizability
19.60238
Polar Surface Area
40.46
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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