Molecule

ID:13984

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀O₂S
Molecular Mass
240.3617
Exact Mass
240.11840088
Charge
0
InChI
InChI=1S/C13H20O2S/c1-8(12(14)15)16-13-5-9-2-10(6-13)4-11(3-9)7-13/h8-11H,2-7H2,1H3,(H,14,15)
InChIKey
JTKRUOOICRMFSA-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)SC12CC3CC(C2)CC(C1)C3
Isomeric Smiles
C12(SC(C(=O)O)C)CC3CC(C1)CC(C2)C3
Calculated Properties
JChem
Acid pKa
4.516798
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7141496
LogD (pH = 7.4)
-0.056282766
Log P
2.7390656
Molar Refractivity
65.3822
Polarizability
26.069479
Polar Surface Area
37.3
Rotatable Bonds
3
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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