Molecule

ID:60564

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃FN₂O₂
Molecular Mass
248.2529232
Exact Mass
248.09610589
Charge
0
InChI
InChI=1S/C13H13FN2O2/c1-16-8-10(4-7-12(17)18)13(15-16)9-2-5-11(14)6-3-9/h2-3,5-6,8H,4,7H2,1H3,(H,17,18)
InChIKey
VBHRQBGPQYDHGP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1cn(nc1c1ccc(cc1)F)C
Isomeric Smiles
n1(cc(c(n1)c1ccc(cc1)F)CCC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.2254996
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.361674
LogD (pH = 7.4)
-0.35879213
Log P
2.6592004
Molar Refractivity
75.8506
Polarizability
25.53868
Polar Surface Area
55.12
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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