Molecule

ID:40091

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁FO₂S
Molecular Mass
262.2993432
Exact Mass
262.04637881
Charge
0
InChI
InChI=1S/C14H11FO2S/c15-11-5-3-4-10(8-11)9-18-13-7-2-1-6-12(13)14(16)17/h1-8H,9H2,(H,16,17)
InChIKey
UFCGYCLSSJSOLK-UHFFFAOYSA-N
Canonic Smiles
Fc1cccc(c1)CSc1ccccc1C(=O)O
Isomeric Smiles
c1(C(=O)O)c(SCc2cc(F)ccc2)cccc1
Calculated Properties
JChem
Acid pKa
3.4041889
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.9388751
LogD (pH = 7.4)
0.62058985
Log P
4.022443
Molar Refractivity
70.9513
Polarizability
26.797356
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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