Molecule
ID:100161
General Information
Molecular Formula
C₉H₉FN₂O₂
Molecular Mass
196.1783632
Exact Mass
196.06480576
Charge
0
InChI
InChI=1S/C9H9FN2O2/c10-6-1-4-8(11-7-2-3-7)9(5-6)12(13)14/h1,4-5,7,11H,2-3H2
InChIKey
IFVGZPQVABAJNL-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(c(c1)[N+](=O)[O-])NC1CC1
Isomeric Smiles
Fc1ccc(c(c1)[N+](=O)[O-])NC1CC1
Calculated Properties
JChem
Acid pKa
13.17827
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.6442747
LogD (pH = 7.4)
2.6442747
Log P
2.6442747
Molar Refractivity
51.0041
Polarizability
17.898504
Polar Surface Area
57.85
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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