Molecule

ID:112090

General Information
Structure
MolImage
Molecular Formula
C₃₀H₂₇FeO₆
Molecular Mass
539.37678
Exact Mass
539.11570108
Charge
0
InChI
InChI=1S/3C10H10O2.Fe/c3*1-8(11)7-10(12)9-5-3-2-4-6-9;/h3*2-7,12H,1H3;/q;;;+3/p-3
InChIKey
AKTNILSPEUKFSK-UHFFFAOYSA-K
Canonic Smiles
[O-]/C(=C\C(=O)C)/c1ccccc1.[O-]/C(=C\C(=O)C)/c1ccccc1.[O-]/C(=C\C(=O)C)/c1ccccc1.[Fe+3]
Isomeric Smiles
[Fe+3].CC(=O)/C=C(\[O-])/c1ccccc1.CC(=O)/C=C(\[O-])/c1ccccc1.CC(=O)/C=C(\[O-])/c1ccccc1
Calculated Properties
JChem
Acid pKa
8.621746
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.7118374
LogD (pH = 7.4)
1.6868918
Log P
1.7121649
Molar Refractivity
59.0536
Polarizability
17.925251
Polar Surface Area
40.13
Rotatable Bonds
6
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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