Molecule

ID:112573

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FeO₂
Molecular Mass
244.06748
Exact Mass
244.01866712
Charge
0
InChI
InChI=1S/C7H7O2.C5H5.Fe/c8-7(9)5-6-3-1-2-4-6;1-2-4-5-3-1;/h1-4H,5H2,(H,8,9);1-5H;/q2*-1;+2
InChIKey
MOUVOWJUMAKBBM-UHFFFAOYSA-N
Canonic Smiles
[CH-]1C=CC=C1.OC(=O)C[C-]1C=CC=C1.[Fe+2]
Isomeric Smiles
[Fe+2].[CH-]1C=CC=C1.[C-]1(C=CC=C1)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.6724796
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.023459066
LogD (pH = 7.4)
-1.7543607
Log P
1.6182
Molar Refractivity
33.0226
Polarizability
12.910753
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
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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