Molecule

ID:112436

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₈Fe
Molecular Mass
242.13772
Exact Mass
242.07578808
Charge
0
InChI
InChI=1S/C9H13.C5H5.Fe/c1-2-3-6-9-7-4-5-8-9;1-2-4-5-3-1;/h4-5,7-8H,2-3,6H2,1H3;1-5H;
InChIKey
JHROYCKFRINACS-UHFFFAOYSA-N
Canonic Smiles
CCCCC1=CC=CC1[Fe]C1C=CC=C1
Isomeric Smiles
CCCCC1=CC=CC1[Fe]C1C=CC=C1
Calculated Properties
JChem
Acid pKa
15.239482
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.7135
LogD (pH = 7.4)
3.7135
Log P
3.7135
Molar Refractivity
66.0568
Polarizability
27.075233
Polar Surface Area
0.0
Rotatable Bonds
5
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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