Molecule

ID:44435

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₀FNO₃
Molecular Mass
281.3226032
Exact Mass
281.14272173
Charge
0
InChI
InChI=1S/C15H20FNO3/c1-15(14(19)20-3)8-10(9-18)13(17(15)2)11-6-4-5-7-12(11)16/h4-7,10,13,18H,8-9H2,1-3H3
InChIKey
ZMRSHGSKTLXEPR-UHFFFAOYSA-N
Canonic Smiles
OCC1CC(N(C1c1ccccc1F)C)(C)C(=O)OC
Isomeric Smiles
N1(C(CC(C1c1c(F)cccc1)CO)(C(=O)OC)C)C
Calculated Properties
JChem
Acid pKa
15.406657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.793201
LogD (pH = 7.4)
1.7181256
Log P
1.7613596
Molar Refractivity
73.6421
Polarizability
28.76975
Polar Surface Area
49.77
Rotatable Bonds
4
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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