Molecule

ID:85517

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂O₄S₂
Molecular Mass
224.29778
Exact Mass
224.01770086
Charge
0
InChI
InChI=1S/C7H12O4S2/c1-4(6(8)9)12-3-13-5(2)7(10)11/h4-5H,3H2,1-2H3,(H,8,9)(H,10,11)
InChIKey
MWRZTYMWLMGRRT-UHFFFAOYSA-N
Canonic Smiles
CC(C(=O)O)SCSC(C(=O)O)C
Isomeric Smiles
O=C(C(SCSC(C(=O)O)C)C)O
Calculated Properties
JChem
Acid pKa
3.6988409
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.6098343
LogD (pH = 7.4)
-4.9208894
Log P
1.2880405
Molar Refractivity
52.4597
Polarizability
20.914137
Polar Surface Area
74.6
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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