Molecule

ID:1477

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉FeNO₂
Molecular Mass
303.09316
Exact Mass
302.99826603
Charge
0
InChI
InChI=1S/C11H8NO2.C5H.Fe/c13-10-5-6-11(14)12(10)8-7-9-3-1-2-4-9;1-2-4-5-3-1;/h5-8H2;1H;
InChIKey
FPXZPCUJZMEBGR-UHFFFAOYSA-N
Canonic Smiles
O=C1CCC(=O)N1CCC12C3=C4[Fe]5678923(C1=C45)C1C6=C8C9=C71
Isomeric Smiles
O=C1CCC(=O)N1CCC12C3=C4C5=C1[Fe]16782345C2C1=C6C7=C82
Calculated Properties
JChem
Acid pKa
13.598311
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-8.6067
LogD (pH = 7.4)
-8.6067
Log P
-8.6067
Molar Refractivity
72.7389
Polarizability
28.486298
Polar Surface Area
37.38
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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