Molecule

ID:123626

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁F₃O₃S
Molecular Mass
280.2634496
Exact Mass
280.03809987
Charge
0
InChI
InChI=1S/C11H11F3O3S/c12-11(13,14)17-9-3-1-8(2-4-9)7-18-6-5-10(15)16/h1-4H,5-7H2,(H,15,16)
InChIKey
ACLXIZWTJNBYKK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCSCc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
C(Oc1ccc(cc1)CSCCC(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
4.0680447
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4423316
LogD (pH = 7.4)
0.76785356
Log P
3.8866043
Molar Refractivity
57.457
Polarizability
23.241886
Polar Surface Area
46.53
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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