Molecule

ID:136403

General Information
Structure
Molecular Formula
C₂₀H₃₇NaO₇S
Molecular Mass
448.52896935
Exact Mass
448.22918816
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/i13+1,18+1,19+1,20+1;
InChIKey
APSBXTVYXVQYAB-AZUKWMEISA-M
Canonic Smiles
CCCCC(CO[13C](=O)[13CH2][13CH](S(=O)(=O)O[Na])[13C](=O)OCC(CCCC)CC)CC
Isomeric Smiles
CCCCC(CC)CO[13C](=O)[13CH2][13CH]([13C](=O)OCC(CC)CCCC)S(=O)(=O)O[Na]
Calculated Properties
JChem
Acid pKa
16.03079
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
5.2956
LogD (pH = 7.4)
5.2956
Log P
5.2956
Molar Refractivity
106.137
Polarizability
45.684624
Polar Surface Area
95.97
Rotatable Bonds
19
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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