Molecule

ID:97292

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₃O₂S
Molecular Mass
236.2108896
Exact Mass
236.01188512
Charge
0
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)6-2-1-3-7(4-6)15-5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
YBUZSRSMQIEFBR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1cccc(c1)C(F)(F)F
Isomeric Smiles
FC(c1cccc(c1)SCC(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
3.6373153
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.78661335
LogD (pH = 7.4)
-0.68369013
Log P
2.6459608
Molar Refractivity
51.0228
Polarizability
18.852974
Polar Surface Area
37.3
Rotatable Bonds
4
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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