Molecule

ID:94683

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁FO₂S
Molecular Mass
214.2565432
Exact Mass
214.04637881
Charge
0
InChI
InChI=1S/C10H11FO2S/c1-7(6-10(12)13)14-9-4-2-8(11)3-5-9/h2-5,7H,6H2,1H3,(H,12,13)
InChIKey
QLYYIOYEODVXCF-UHFFFAOYSA-N
Canonic Smiles
CC(Sc1ccc(cc1)F)CC(=O)O
Isomeric Smiles
O=C(CC(C)Sc1ccc(cc1)F)O
Calculated Properties
JChem
Acid pKa
4.008315
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.1666799
LogD (pH = 7.4)
-0.48610112
Log P
2.66818
Molar Refractivity
54.3345
Polarizability
20.949339
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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