Molecule

ID:75982

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄O₂S
Molecular Mass
198.28196
Exact Mass
198.07145069
Charge
0
InChI
InChI=1S/C10H14O2S/c1-10(4-5-11)8-3-7-13-9(8)2-6-12-10/h3,7,11H,2,4-6H2,1H3
InChIKey
UTWVZRFJFAVPIU-UHFFFAOYSA-N
Canonic Smiles
CC1(CCO)OCCc2c1ccs2
Isomeric Smiles
s1c2c(cc1)C(OCC2)(C)CCO
Calculated Properties
JChem
Acid pKa
15.86921
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.5119939
LogD (pH = 7.4)
1.5119939
Log P
1.5119939
Molar Refractivity
53.4011
Polarizability
20.542622
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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