Molecule

ID:104003

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₈N₂O₁₄S
Molecular Mass
456.42072
Exact Mass
456.12612459
Charge
0
InChI
InChI=1S/2C6H13NO5.H2O4S/c2*7-3-5(10)4(9)2(1-8)12-6(3)11;1-5(2,3)4/h2*2-6,8-11H,1,7H2;(H2,1,2,3,4)/t2*2-,3-,4-,5-,6?;/m11./s1
InChIKey
CVCQAQVBOPNTFI-AAONGDSNSA-N
Canonic Smiles
[O-]S(=O)(=O)[O-].OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)[NH3+].OC[C@H]1OC(O)[C@@H]([C@H]([C@@H]1O)O)[NH3+]
Isomeric Smiles
O=S(=O)([O-])[O-].O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1[NH3+])CO.O[C@H]1[C@H](O)[C@H](OC(O)[C@@H]1[NH3+])CO
Calculated Properties
JChem
Acid pKa
11.726975
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-5.5965767
LogD (pH = 7.4)
-3.9292529
Log P
-3.039421
Molar Refractivity
48.8737
Polarizability
15.922577
Polar Surface Area
117.79
Rotatable Bonds
2
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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