Molecule

ID:110654

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈Fe₂O₁₂P₂
Molecular Mass
479.858842
Exact Mass
479.89722428
Charge
0
InChI
InChI=1S/C5H13O6P.C3H9O6P.2Fe/c6-3-1-5(2-4-7)11-12(8,9)10;4-1-3(5)2-9-10(6,7)8;;/h5-7H,1-4H2,(H2,8,9,10);3-5H,1-2H2,(H2,6,7,8);;/q;;2*+2/p-4
InChIKey
CBEYZWBXIPZYNH-UHFFFAOYSA-J
Canonic Smiles
OCC(COP(=O)([O-])[O-])O.OCCC(OP(=O)([O-])[O-])CCO.[Fe+2].[Fe+2]
Isomeric Smiles
[Fe+2].[Fe+2].OCC(O)COP(=O)([O-])[O-].OCCC(CCO)OP(=O)([O-])[O-]
Calculated Properties
JChem
Acid pKa
1.6404603
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-4.233554
LogD (pH = 7.4)
-5.015864
Log P
-1.8426605
Molar Refractivity
38.8764
Polarizability
16.179235
Polar Surface Area
112.88
Rotatable Bonds
10
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation