Molecule

ID:45418

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅FN₂O₂
Molecular Mass
238.2581032
Exact Mass
238.11175595
Charge
0
InChI
InChI=1S/C12H15FN2O2/c13-10-2-1-9(7-11(10)14)15-12(16)8-3-5-17-6-4-8/h1-2,7-8H,3-6,14H2,(H,15,16)
InChIKey
FEQKDIWILTUPBY-UHFFFAOYSA-N
Canonic Smiles
O=C(C1CCOCC1)Nc1ccc(c(c1)N)F
Isomeric Smiles
C(=O)(Nc1cc(c(cc1)F)N)C1CCOCC1
Calculated Properties
JChem
Acid pKa
14.194265
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.94556427
LogD (pH = 7.4)
0.9457357
Log P
0.94573796
Molar Refractivity
64.5885
Polarizability
23.39713
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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