Molecule

ID:136227

General Information
Structure
MolImage
Molecular Formula
C₂₀H₃₇NaO₇S
Molecular Mass
444.55835
Exact Mass
444.21576881
Charge
0
InChI
InChI=1S/C20H38O7S.Na/c1-5-9-11-16(7-3)14-26-19(21)13-18(28(23,24)25)20(22)27-15-17(8-4)12-10-6-2;/h16-18H,5-15H2,1-4H3,(H,23,24,25);/q;+1/p-1
InChIKey
APSBXTVYXVQYAB-UHFFFAOYSA-M
Canonic Smiles
CCCCC(COC(=O)CC(S(=O)(=O)[O-])C(=O)OCC(CCCC)CC)CC.[Na+]
Isomeric Smiles
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)[O-].[Na+]
Calculated Properties
JChem
Acid pKa
-0.74771535
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.861733
LogD (pH = 7.4)
2.8616755
Log P
5.2380733
Molar Refractivity
106.2297
Polarizability
43.66812
Polar Surface Area
109.8
Rotatable Bonds
18
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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