Molecule

ID:60766

General Information
Structure
Molecular Formula
C₁₂H₁₂FNO
Molecular Mass
205.2281832
Exact Mass
205.09029223
Charge
0
InChI
InChI=1S/C12H12FNO/c13-10-3-1-8(2-4-10)9-5-11(14)7-12(15)6-9/h1-4,7,9H,5-6,14H2
InChIKey
IOCWCEJXBHOQSW-UHFFFAOYSA-N
Canonic Smiles
NC1=CC(=O)CC(C1)c1ccc(cc1)F
Isomeric Smiles
C1=C(CC(CC1=O)c1ccc(cc1)F)N
Calculated Properties
JChem
Acid pKa
19.192787
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.418841
LogD (pH = 7.4)
1.5830544
Log P
1.5856075
Molar Refractivity
57.9045
Polarizability
21.273546
Polar Surface Area
43.09
Rotatable Bonds
1
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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