Molecule

ID:103336

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₃NO₉S
Molecular Mass
345.36662
Exact Mass
345.10935232
Charge
0
InChI
InChI=1S/C11H17NO3.H2O4S.2H2O/c1-7(2)12-6-11(15)8-3-4-9(13)10(14)5-8;1-5(2,3)4;;/h3-5,7,11-15H,6H2,1-2H3;(H2,1,2,3,4);2*1H2
InChIKey
RSEMROAWIFPMIB-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CC(NCC(c1ccc(c(c1)O)O)O)C.O.O
Isomeric Smiles
O.O.CC(C)NCC(O)c1ccc(O)c(O)c1.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
9.814519
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-2.1009066
LogD (pH = 7.4)
-0.9903411
Log P
0.24020568
Molar Refractivity
58.3977
Polarizability
22.887892
Polar Surface Area
72.72
Rotatable Bonds
4
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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