Molecule
ID:119641
General Information
Molecular Formula
C₂₂H₂₈FNa₂O₈P
Molecular Mass
516.4046242
Exact Mass
516.13012127
Charge
0
InChI
InChI=1S/C22H30FO8P.2Na/c1-12-8-16-15-5-4-13-9-14(24)6-7-19(13,2)21(15,23)17(25)10-20(16,3)22(12,27)18(26)11-31-32(28,29)30;;/h6-7,9,12,15-17,25,27H,4-5,8,10-11H2,1-3H3,(H2,28,29,30);;/q;2*+1/p-2/t12?,15-,16?,17?,19-,20-,21-,22-;;/m0../s1
InChIKey
PLCQGRYPOISRTQ-OKWKXAJWSA-L
Canonic Smiles
O=C1C=C[C@]2(C(=C1)CC[C@@H]1[C@]2(F)C(O)C[C@]2(C1CC([C@]2(O)C(=O)COP(=O)([O-])[O-])C)C)C.[Na+].[Na+]
Isomeric Smiles
[C@@]12(C([C@H]3[C@@]([C@@]4(C(=CC(=O)C=C4)CC3)C)(C(C2)O)F)CC([C@@]1(C(=O)COP(=O)([O-])[O-])O)C)C.[Na+].[Na+]
Calculated Properties
JChem
Acid pKa
1.175686
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.8912381
LogD (pH = 7.4)
-2.0118082
Log P
1.5580037
Molar Refractivity
111.1224
Polarizability
43.829224
Polar Surface Area
147.02
Rotatable Bonds
4
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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