Molecule

ID:55338

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₈N₂O₄S₂
Molecular Mass
328.49172
Exact Mass
328.14904939
Charge
0
InChI
InChI=1S/2C5H13NS.C2H2O4/c2*1-3-7-5-4-6-2;3-1(4)2(5)6/h2*6H,3-5H2,1-2H3;(H,3,4)(H,5,6)
InChIKey
LEJWUAQHTKTMKJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(=O)O.CNCCSCC.CNCCSCC
Isomeric Smiles
CNCCSCC.O=C(O)C(=O)O.CNCCSCC
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-2.3609416
LogD (pH = 7.4)
-1.5845
Log P
0.85252064
Molar Refractivity
36.6171
Polarizability
14.540484
Polar Surface Area
12.03
Rotatable Bonds
9
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
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References
Bioactivity
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