Molecule

ID:131878

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₄FeO
Molecular Mass
290.13746
Exact Mass
290.03940257
Charge
0
InChI
InChI=1S/C12H9O.C5H5.Fe/c13-12(11-8-4-5-9-11)10-6-2-1-3-7-10;1-2-4-5-3-1;/h1-9H;1-5H;/q2*-1;+2
InChIKey
PWUMGRPMAGSFJU-UHFFFAOYSA-N
Canonic Smiles
[CH-]1C=CC=C1.O=C(c1ccccc1)C1=C[CH-]C=C1.[Fe+2]
Isomeric Smiles
c1ccc(cc1)C(=O)C1=C[CH-]C=C1.[CH-]1C=CC=C1.[Fe+2]
Calculated Properties
JChem
Acid pKa
12.862139
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.688293
LogD (pH = 7.4)
2.6882915
Log P
3.4694
Molar Refractivity
52.2905
Polarizability
20.398958
Polar Surface Area
17.07
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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