Molecule

ID:130750

General Information
Structure
MolImage
Molecular Formula
C₂₆H₄₃NNa₄O₁₀S
Molecular Mass
653.6444
Exact Mass
653.21984471
Charge
0
InChI
InChI=1S/C26H47NO10S.4Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27(21(25(31)32)19-24(29)30)23(28)20-22(26(33)34)38(35,36)37;;;;/h21-22H,2-20H2,1H3,(H,29,30)(H,31,32)(H,33,34)(H,35,36,37);;;;/q;4*+1/p-4
InChIKey
XZPMQCKVOWVETG-UHFFFAOYSA-J
Canonic Smiles
CCCCCCCCCCCCCCCCCCN(C(C(=O)[O-])CC(=O)[O-])C(=O)CC(S(=O)(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Isomeric Smiles
CCCCCCCCCCCCCCCCCCN(C(CC(=O)[O-])C(=O)[O-])C(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
-1.1629649
H Acceptors
10
H Donor
0
LogD (pH = 5.5)
-1.5633122
LogD (pH = 7.4)
-5.9218836
Log P
4.2858768
Molar Refractivity
171.4235
Polarizability
55.71603
Polar Surface Area
197.9
Rotatable Bonds
25
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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