Molecule

ID:111701

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₄S₂
Molecular Mass
264.36164
Exact Mass
264.04900099
Charge
0
InChI
InChI=1S/C10H16O4S2/c11-8(12)6(15)10(7(16)9(13)14)4-2-1-3-5-10/h6-7,15-16H,1-5H2,(H,11,12)(H,13,14)
InChIKey
HPKHRDMJNDGESS-UHFFFAOYSA-N
Canonic Smiles
SC(C1(CCCCC1)C(C(=O)O)S)C(=O)O
Isomeric Smiles
OC(=O)C(S)C1(CCCCC1)C(S)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8349504
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-0.49883786
LogD (pH = 7.4)
-3.8979287
Log P
2.160442
Molar Refractivity
64.0929
Polarizability
25.658157
Polar Surface Area
74.6
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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