Molecule

ID:131142

General Information
Structure
MolImage
Molecular Formula
C₂₈H₅₆NO₇P
Molecular Mass
549.720501
Exact Mass
549.37943977
Charge
0
InChI
InChI=1S/C28H56NO7P/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-23-33-25-28(36-27(2)30)26-35-37(31,32)34-24-22-29(3,4)5/h13-14,28H,6-12,15-26H2,1-5H3/b14-13-
InChIKey
ZBOQHUSCQCEBGK-YPKPFQOOSA-N
Canonic Smiles
CCCCCCCC/C=C\CCCCCCCCOCC(OC(=O)C)COP(=O)(OCC[N+](C)(C)C)[O-]
Isomeric Smiles
CCCCCCCC/C=C\CCCCCCCCOCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)C
Calculated Properties
JChem
Acid pKa
1.8550608
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.565383
LogD (pH = 7.4)
4.5654793
Log P
2.5418792
Molar Refractivity
161.9892
Polarizability
59.990597
Polar Surface Area
94.12
Rotatable Bonds
27
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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