Molecule

ID:45400

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₂
Molecular Mass
198.1942432
Exact Mass
198.08045582
Charge
0
InChI
InChI=1S/C9H11FN2O2/c1-14-5-9(13)12-6-2-3-7(10)8(11)4-6/h2-4H,5,11H2,1H3,(H,12,13)
InChIKey
RRFFPWRPAQGFDA-UHFFFAOYSA-N
Canonic Smiles
COCC(=O)Nc1ccc(c(c1)N)F
Isomeric Smiles
c1(cc(NC(=O)COC)ccc1F)N
Calculated Properties
JChem
Acid pKa
13.125849
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.35046273
LogD (pH = 7.4)
0.350608
Log P
0.3506106
Molar Refractivity
52.2912
Polarizability
18.631983
Polar Surface Area
64.35
Rotatable Bonds
3
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
No Data Available
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Molecule Details
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References
Bioactivity
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