Molecule

ID:22585

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃FN₂O₂
Molecular Mass
248.2529232
Exact Mass
248.09610589
Charge
0
InChI
InChI=1S/C13H13FN2O2/c14-11-6-9(7-15)3-4-12(11)16-5-1-2-10(8-16)13(17)18/h3-4,6,10H,1-2,5,8H2,(H,17,18)
InChIKey
LWDBBCSJQOJONX-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)F)N1CCCC(C1)C(=O)O
Isomeric Smiles
N1(CC(CCC1)C(=O)O)c1c(cc(cc1)C#N)F
Calculated Properties
JChem
Acid pKa
3.728986
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5382974
LogD (pH = 7.4)
-0.9844591
Log P
2.3091059
Molar Refractivity
64.6525
Polarizability
23.86538
Polar Surface Area
64.33
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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