Molecule

ID:133122

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁NNaO₁₄S
Molecular Mass
482.36961
Exact Mass
482.05804464
Charge
0
InChI
InChI=1S/C14H21NO14S.Na/c1-5(18)15-6(3-16)11(10(21)8(20)4-17)28-14-12(29-30(24,25)26)7(19)2-9(27-14)13(22)23;/h2-3,6-8,10-12,14,17,19-21H,4H2,1H3,(H,15,18)(H,22,23)(H,24,25,26);
InChIKey
FASCFNYWLAVRLQ-UHFFFAOYSA-N
Canonic Smiles
O=CC(C(C(C(CO)O)O)OC1OC(=CC(C1OS(=O)(=O)O)O)C(=O)O)NC(=O)C.[Na]
Isomeric Smiles
CC(=O)NC(C=O)C(C(C(CO)O)O)OC1C(C(C=C(O1)C(=O)O)O)OS(=O)(=O)O.[Na]
Calculated Properties
JChem
Acid pKa
-1.9542692
H Acceptors
13
H Donor
7
LogD (pH = 5.5)
-9.419151
LogD (pH = 7.4)
-10.3722515
Log P
-6.3332677
Molar Refractivity
91.0804
Polarizability
37.367043
Polar Surface Area
246.45
Rotatable Bonds
11
Lipinski's Rule of Five
false
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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