Molecule

ID:108571

General Information
Structure
MolImage
Molecular Formula
C₂₂H₁₄FeO₄
Molecular Mass
398.18916
Exact Mass
398.02414643
Charge
0
InChI
InChI=1S/2C11H8O2.Fe/c2*12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;/h2*1-7H,(H,12,13);/q;;+2/p-2
InChIKey
PBDSMEGLJGEMDK-UHFFFAOYSA-L
Canonic Smiles
[O-]C(=O)c1ccc2c(c1)cccc2.[O-]C(=O)c1ccc2c(c1)cccc2.[Fe+2]
Isomeric Smiles
[Fe+2].[O-]C(=O)c1ccc2ccccc2c1.[O-]C(=O)c1ccc2ccccc2c1
Calculated Properties
JChem
Acid pKa
3.9893572
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1006031
LogD (pH = 7.4)
-0.5448371
Log P
2.6203055
Molar Refractivity
60.6015
Polarizability
20.10069
Polar Surface Area
40.13
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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