Molecule

ID:82844

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃NO₅S
Molecular Mass
235.25752
Exact Mass
235.05144352
Charge
0
InChI
InChI=1S/C8H13NO5S/c1-13-7(11)3-6(10)9-5(4-15)8(12)14-2/h5,15H,3-4H2,1-2H3,(H,9,10)
InChIKey
CNOXYVAYWPHBHJ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)NC(C(=O)OC)CS
Isomeric Smiles
N(C(=O)CC(=O)OC)C(C(=O)OC)CS
Calculated Properties
JChem
Acid pKa
9.946751
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.5273106
LogD (pH = 7.4)
-0.5284383
Log P
-0.5272962
Molar Refractivity
53.5497
Polarizability
21.444725
Polar Surface Area
81.7
Rotatable Bonds
7
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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