Molecule

ID:9331

General Information
Structure
Molecular Formula
C₉H₇F₃O₂S
Molecular Mass
236.2108896
Exact Mass
236.01188512
Charge
0
InChI
InChI=1S/C9H7F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14)
InChIKey
BFDKCZMYQOSTJG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1)SC(F)(F)F
Isomeric Smiles
c1c(ccc(c1)CC(=O)O)SC(F)(F)F
Calculated Properties
JChem
Acid pKa
3.7443624
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8237753
LogD (pH = 7.4)
0.29266754
Log P
3.5797203
Molar Refractivity
50.3511
Polarizability
18.876593
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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