Molecule

ID:132550

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄FeO₁₂
Molecular Mass
406.07736
Exact Mass
405.98346339
Charge
0
InChI
InChI=1S/2C6H8O6.Fe/c2*7-1-2(8)5-3(9)4(10)6(11)12-5;/h2*2,5,7-10H,1H2;/q;;+2/p-2/t2*2-,5+;/m00./s1
InChIKey
RFBYLSCVRUTUSB-ZZMNMWMASA-L
Canonic Smiles
OC[C@@H]([C@H]1OC(=O)C(=C1O[Fe]OC1=C(O)C(=O)O[C@@H]1[C@H](CO)O)O)O
Isomeric Smiles
C([C@@H]([C@@H]1C(=C(C(=O)O1)O)O[Fe]OC1=C(C(=O)O[C@@H]1[C@H](CO)O)O)O)O
Calculated Properties
JChem
Acid pKa
7.6343966
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-4.06138
LogD (pH = 7.4)
-4.278021
Log P
-4.0582
Molar Refractivity
71.6354
Polarizability
31.410694
Polar Surface Area
192.44
Rotatable Bonds
8
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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