Molecule

ID:135426

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀FeO₂
Molecular Mass
230.0409
Exact Mass
230.00301706
Charge
0
InChI
InChI=1S/C6H5O2.C5H5.Fe/c7-6(8)5-3-1-2-4-5;1-2-4-5-3-1;/h1-4H,(H,7,8);1-5H;/q2*-1;+2
InChIKey
BAJHDUZEIKRKAS-UHFFFAOYSA-N
Canonic Smiles
[CH-]1C=CC=C1.OC(=O)C1=C[CH-]C=C1.[Fe+2]
Isomeric Smiles
C1=C[CH-]C=C1.[CH-]1C=CC(=C1)C(=O)O.[Fe+2]
Calculated Properties
JChem
Acid pKa
4.548758
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.062101122
LogD (pH = 7.4)
-1.8350912
Log P
1.7639
Molar Refractivity
28.9712
Polarizability
11.007128
Polar Surface Area
37.3
Rotatable Bonds
1
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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