Molecule

ID:97184

General Information
Structure
Molecular Formula
C₁₂H₁₄FNO₂
Molecular Mass
223.2434632
Exact Mass
223.10085691
Charge
0
InChI
InChI=1S/C12H14FNO2/c1-3-16-12(15)8-9(2)14-11-6-4-10(13)5-7-11/h4-8,14H,3H2,1-2H3
InChIKey
BUDOLSNUNUYBLF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)/C=C(/Nc1ccc(cc1)F)\C
Isomeric Smiles
Fc1ccc(cc1)N/C(=C/C(=O)OCC)/C
Calculated Properties
JChem
Acid pKa
15.768181
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3279133
LogD (pH = 7.4)
2.3279133
Log P
2.3279133
Molar Refractivity
62.8128
Polarizability
22.714869
Polar Surface Area
38.33
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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