Molecule

ID:115228

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃FN₂O₃
Molecular Mass
264.2523232
Exact Mass
264.09102051
Charge
0
InChI
InChI=1S/C13H13FN2O3/c1-2-7-19-11-8-16(15-12(11)13(17)18)10-5-3-9(14)4-6-10/h3-6,8H,2,7H2,1H3,(H,17,18)
InChIKey
QQWJTZBAWKRZIO-UHFFFAOYSA-N
Canonic Smiles
CCCOc1cn(nc1C(=O)O)c1ccc(cc1)F
Isomeric Smiles
n1c(c(cn1c1ccc(cc1)F)OCCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8149366
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.2790796
LogD (pH = 7.4)
-0.28860483
Log P
2.9668586
Molar Refractivity
67.2561
Polarizability
25.667099
Polar Surface Area
64.35
Rotatable Bonds
5
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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