Molecule

ID:78005

General Information
Structure
Molecular Formula
C₆H₇FeO₈
Molecular Mass
262.95998
Exact Mass
262.94902968
Charge
0
InChI
InChI=1S/C6H8O7.Fe.H2O/c7-3(8)1-6(13,5(11)12)2-4(9)10;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;1H2/q;+3;/p-3
InChIKey
AJVRSHNXSHMMCH-UHFFFAOYSA-K
Canonic Smiles
O=C1O[Fe]2OC(=O)CC(C1)(O)C(=O)O2.O
Isomeric Smiles
O1C(=O)C2(CC(=O)O[Fe]1OC(=O)C2)O.O
Calculated Properties
JChem
Acid pKa
11.86321
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.08860019
LogD (pH = 7.4)
-0.08861493
Log P
-0.7886
Molar Refractivity
32.8411
Polarizability
17.351368
Polar Surface Area
99.13
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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