Molecule

ID:131466

General Information
Structure
MolImage
Molecular Formula
C₄₁H₈₃N₂O₆P
Molecular Mass
731.081281
Exact Mass
730.59887502
Charge
0
InChI
InChI=1S/C41H83N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-41(45)42-39(38-49-50(46,47)48-37-36-43(3,4)5)40(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h32,34,39-40,44H,6-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/b34-32+
InChIKey
LKQLRGMMMAHREN-NWBJSICCSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(C(/C=C/CCCCCCCCCCCCC)O)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCCCCCCCCCCCC(=O)NC(COP(=O)([O-])OCC[N+](C)(C)C)C(/C=C/CCCCCCCCCCCCC)O
Calculated Properties
JChem
Acid pKa
1.870915
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
9.888695
LogD (pH = 7.4)
9.888795
Log P
8.954539
Molar Refractivity
223.1439
Polarizability
84.2798
Polar Surface Area
107.92
Rotatable Bonds
38
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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