Molecule

ID:77513

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₂S
Molecular Mass
198.28196
Exact Mass
198.07145069
Charge
0
InChI
InChI=1S/C10H14O2S/c11-8-10(3-5-12-6-4-10)9-2-1-7-13-9/h1-2,7,11H,3-6,8H2
InChIKey
JHVRUEHWCGLJPP-UHFFFAOYSA-N
Canonic Smiles
OCC1(CCOCC1)c1cccs1
Isomeric Smiles
O1CCC(c2cccs2)(CC1)CO
Calculated Properties
JChem
Acid pKa
14.847104
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.327896
LogD (pH = 7.4)
1.327896
Log P
1.327896
Molar Refractivity
52.9378
Polarizability
20.547794
Polar Surface Area
29.46
Rotatable Bonds
2
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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