Molecule

ID:106726

General Information
Structure
MolImage
Molecular Formula
C₈H₁₄O₄S₂
Molecular Mass
238.32436
Exact Mass
238.03335093
Charge
0
InChI
InChI=1S/C8H14O4S2/c9-7(10)3-1-5-13-14-6-2-4-8(11)12/h1-6H2,(H,9,10)(H,11,12)
InChIKey
YYSCJLLOWOUSHH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCSSCCCC(=O)O
Isomeric Smiles
OC(=O)CCCSSCCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.33
LogD (pH = 5.5)
-0.79
Log P
1.31
Rotatable Bonds
9
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.19
Polar Surface Area
74.60
Polarizability
24.34
Molar Refractivity
58.17
LOG S
-1.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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