Molecule

ID:130571

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂Fe₂O₁₈
Molecular Mass
555.90288
Exact Mass
555.87223854
Charge
0
InChI
InChI=1S/3C4H6O6.2Fe/c3*5-1(3(7)8)2(6)4(9)10;;/h3*1-2,5-6H,(H,7,8)(H,9,10);;/q;;;2*+3/p-6
InChIKey
SFOKDWPZOYRZFF-UHFFFAOYSA-H
Canonic Smiles
OC(C(C(=O)O[Fe]1OC(=O)C(C(C(=O)O1)O)O)O)C(=O)O[Fe]1OC(=O)C(C(C(=O)O1)O)O
Isomeric Smiles
C1(C(C(=O)O[Fe](OC1=O)OC(=O)C(C(C(=O)O[Fe]1OC(=O)C(C(C(=O)O1)O)O)O)O)O)O
Calculated Properties
JChem
Acid pKa
10.750906
H Acceptors
12
H Donor
6
LogD (pH = 5.5)
-4.0372024
LogD (pH = 7.4)
-4.0373936
Log P
-4.0372
Molar Refractivity
73.0746
Polarizability
38.369896
Polar Surface Area
279.18
Rotatable Bonds
7
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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