Molecule

ID:82565

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆O₃S₂
Molecular Mass
272.38364
Exact Mass
272.05408637
Charge
0
InChI
InChI=1S/C12H16O3S2/c1-3-15-11(14)10-7-5-4-6-8(13)9(7)12(16-2)17-10/h8,13H,3-6H2,1-2H3
InChIKey
RBCWUWDOOSYVAH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(c2c1CCCC2O)SC
Isomeric Smiles
s1c(c2c(c1C(=O)OCC)CCCC2O)SC
Calculated Properties
JChem
Acid pKa
13.8685665
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2620683
LogD (pH = 7.4)
3.2620683
Log P
3.2620683
Molar Refractivity
70.6383
Polarizability
27.381569
Polar Surface Area
46.53
Rotatable Bonds
4
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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