Molecule

ID:42663

General Information
Structure
Molecular Formula
C₉H₉FN₂O₃
Molecular Mass
212.1777632
Exact Mass
212.05972038
Charge
0
InChI
InChI=1S/C9H9FN2O3/c1-5-7(10)3-4-8(12(14)15)9(5)11-6(2)13/h3-4H,1-2H3,(H,11,13)
InChIKey
JQUCULCZNWRUQW-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(ccc(c1C)F)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1C)NC(=O)C)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
11.514167
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8070633
LogD (pH = 7.4)
1.807032
Log P
1.8070637
Molar Refractivity
53.5033
Polarizability
18.677244
Polar Surface Area
74.92
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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