Molecule

ID:3591

General Information
Structure
Molecular Formula
C₆H₁₃NO₁₁S₂
Molecular Mass
339.29752
Exact Mass
338.99300224
Charge
0
InChI
InChI=1S/C6H13NO11S2/c8-4-2(1-17-20(14,15)16)18-6(10)3(5(4)9)7-19(11,12)13/h2-10H,1H2,(H,11,12,13)(H,14,15,16)/t2-,3-,4-,5-,6-/m0/s1
InChIKey
DQTRACMFIGDHSN-RUTHBDMASA-N
Canonic Smiles
O[C@H]1O[C@@H](COS(=O)(=O)O)[C@@H]([C@H]([C@@H]1NS(=O)(=O)O)O)O
Isomeric Smiles
O[C@H]1O[C@@H](COS(=O)(=O)O)[C@H](O)[C@@H](O)[C@@H]1NS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
-2.3246305
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-8.304707
LogD (pH = 7.4)
-8.319503
Log P
-7.0466514
Molar Refractivity
57.8568
Polarizability
25.7499
Polar Surface Area
199.92
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.64
LOG S
-1.49
Solubility (Water)
1.10e+01 g/l
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
References
Bioactivity
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