Molecule

ID:132481

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈NNa₃O₁₇S₂
Molecular Mass
605.38853
Exact Mass
604.97092296
Charge
0
InChI
InChI=1S/C14H21NO17S2.3Na/c1-4(16)15-8-9(18)11(7(29-13(8)21)3-28-33(22,23)24)31-14-10(32-34(25,26)27)5(17)2-6(30-14)12(19)20;;;/h2,5,7-11,13-14,17-18,21H,3H2,1H3,(H,15,16)(H,19,20)(H,22,23,24)(H,25,26,27);;;/q;3*+1/p-3/t5-,7+,8+,9+,10+,11+,13?,14-;;;/m0.../s1
InChIKey
WRWNGZNBPYOKPM-NYNVPWSXSA-K
Canonic Smiles
CC(=O)N[C@H]1C(O)O[C@@H]([C@H]([C@@H]1O)O[C@@H]1OC(=C[C@@H]([C@H]1OS(=O)(=O)[O-])O)C(=O)[O-])COS(=O)(=O)[O-].[Na+].[Na+].[Na+]
Isomeric Smiles
CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](OC1O)COS(=O)(=O)[O-])O[C@H]1[C@@H]([C@H](C=C(O1)C(=O)[O-])O)OS(=O)(=O)[O-])O.[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-2.371331
H Acceptors
15
H Donor
4
LogD (pH = 5.5)
-11.201555
LogD (pH = 7.4)
-12.067805
Log P
-7.673027
Molar Refractivity
108.2437
Polarizability
41.936924
Polar Surface Area
290.47
Rotatable Bonds
9
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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