Molecule

ID:5000

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₆O₁₀P-
Molecular Mass
455.456901
Exact Mass
455.20460898
Charge
-1
InChI
InChI=1S/C19H37O10P/c1-3-5-7-8-9-11-19(23)29-17(14-26-18(22)10-6-4-2)15-28-30(24,25)27-13-16(21)12-20/h16-17,20-21H,3-15H2,1-2H3,(H,24,25)/p-1/t16-,17+/m0/s1
InChIKey
UQSXQYRZHMGKIE-DLBZAZTESA-M
Canonic Smiles
CCCCC(=O)OC[C@@H](OC(=O)CCCCCCC)COP(=O)(OC[C@H](CO)O)[O-]
Isomeric Smiles
OC[C@H](O)COP(=O)([O-])OC[C@@H](COC(=O)CCCC)OC(=O)CCCCCCC
Calculated Properties
JChem
Acid pKa
1.8907738
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.13843308
LogD (pH = 7.4)
0.11416624
Log P
2.4902468
Molar Refractivity
106.7682
Polarizability
43.73361
Polar Surface Area
151.65
Rotatable Bonds
21
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.87
LOG S
-2.47
Solubility (Water)
1.59e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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