Molecule

ID:45530

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃FN₂O₂
Molecular Mass
224.2315232
Exact Mass
224.09610589
Charge
0
InChI
InChI=1S/C11H13FN2O2/c12-8-4-3-7(6-9(8)13)14-11(15)10-2-1-5-16-10/h3-4,6,10H,1-2,5,13H2,(H,14,15)
InChIKey
RKDGXYFTMGCACJ-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCCO1)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)F)N)C1OCCC1
Calculated Properties
JChem
Acid pKa
12.997647
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9682063
LogD (pH = 7.4)
0.9683613
Log P
0.96836436
Molar Refractivity
59.5775
Polarizability
21.570862
Polar Surface Area
64.35
Rotatable Bonds
2
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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