Molecule

ID:14463

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₈FNO₃
Molecular Mass
291.3174232
Exact Mass
291.12707166
Charge
0
InChI
InChI=1S/C16H18FNO3/c1-9-7-13(14(16(20)21)8-10(9)2)15(19)18-12-5-3-11(17)4-6-12/h3-6,13-14H,7-8H2,1-2H3,(H,18,19)(H,20,21)
InChIKey
ZGBLTHFVCZYUPH-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CC(=C(CC1C(=O)O)C)C)Nc1ccc(cc1)F
Isomeric Smiles
C1(C(CC(=C(C1)C)C)C(=O)O)C(=O)Nc1ccc(cc1)F
Calculated Properties
JChem
Acid pKa
4.2529817
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5460284
LogD (pH = 7.4)
-0.18201156
Log P
2.8147058
Molar Refractivity
78.2601
Polarizability
29.185156
Polar Surface Area
66.4
Rotatable Bonds
3
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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