Molecule

ID:102815

General Information
Structure
MolImage
Molecular Formula
C₈H₂₄N₂O₁₀S
Molecular Mass
340.34856
Exact Mass
340.11516598
Charge
0
InChI
InChI=1S/2C4H11NO3.H2O4S/c2*5-4(1-6,2-7)3-8;1-5(2,3)4/h2*6-8H,1-3,5H2;(H2,1,2,3,4)
InChIKey
OLJBMOUMSAPNML-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.OCC(CO)(CO)N.OCC(CO)(CO)N
Isomeric Smiles
NC(CO)(CO)CO.NC(CO)(CO)CO.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
14.164156
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-5.6058097
LogD (pH = 7.4)
-4.264039
Log P
-2.712229
Molar Refractivity
28.3555
Polarizability
11.566923
Polar Surface Area
86.71
Rotatable Bonds
6
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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