Molecule

ID:105179

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₆N₂O₁₁S
Molecular Mass
430.42804
Exact Mass
430.12573066
Charge
0
InChI
InChI=1S/C14H24N2O7.H2O4S/c1-5-4-6(17)14(20)13(21-5)22-12-10(19)7(15-2)9(18)8(16-3)11(12)23-14;1-5(2,3)4/h5,7-13,15-16,18-20H,4H2,1-3H3;(H2,1,2,3,4)
InChIKey
XGBFWQUQYQIFLB-UHFFFAOYSA-N
Canonic Smiles
OS(=O)(=O)O.CNC1C(O)C2OC3OC(C)CC(=O)C3(OC2C(C1O)NC)O
Isomeric Smiles
CNC1C(O)C(NC)C2OC3(O)C(OC(C)CC3=O)OC2C1O.OS(=O)(=O)O
Calculated Properties
JChem
Acid pKa
8.576982
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-5.963829
LogD (pH = 7.4)
-3.421742
Log P
-2.3693373
Molar Refractivity
75.4362
Polarizability
31.587643
Polar Surface Area
129.51
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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