Molecule

ID:42038

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉F₃O₃S
Molecular Mass
302.2689696
Exact Mass
302.02244981
Charge
0
InChI
InChI=1S/C13H9F3O3S/c14-13(15,16)9-3-1-2-8(6-9)7-19-10-4-5-20-11(10)12(17)18/h1-6H,7H2,(H,17,18)
InChIKey
HIBKNVBSSMQCEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1sccc1OCc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(c(s1)C(=O)O)OCc1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
4.077456
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5530863
LogD (pH = 7.4)
0.87538713
Log P
3.9883604
Molar Refractivity
67.2536
Polarizability
24.750216
Polar Surface Area
46.53
Rotatable Bonds
5
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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