Molecule

ID:135513

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₁NO₈S
Molecular Mass
345.31796903
Exact Mass
345.11891667
Charge
0
InChI
InChI=1S/C12H21NO8S/c1-10(2)18-7-5-16-12(6-17-22(13,14)15)9(8(7)19-10)20-11(3,4)21-12/h7-9H,5-6H2,1-4H3,(H2,13,14,15)/t7-,8-,9+,12+/m1/s1/i5+1,6+1,7+1,8+1,9+1,12+1
InChIKey
KJADKKWYZYXHBB-OYKWVVKKSA-N
Canonic Smiles
NS(=O)(=O)O[13CH2][13C@]12O[13CH2][13C@@H]3[13C@H]([13C@@H]2OC(O1)(C)C)OC(O3)(C)C
Isomeric Smiles
CC1(O[13C@@H]2[13CH2]O[13C@@]3([13C@H]([13C@@H]2O1)OC(O3)(C)C)[13CH2]OS(=O)(=O)N)C
Calculated Properties
JChem
Acid pKa
11.087058
H Acceptors
8
H Donor
1
LogD (pH = 5.5)
0.12695874
LogD (pH = 7.4)
0.12688065
Log P
0.12695974
Molar Refractivity
72.302
Polarizability
30.44525
Polar Surface Area
115.54
Rotatable Bonds
3
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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