Molecule

ID:98222

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁FN₂O₂
Molecular Mass
198.1942432
Exact Mass
198.08045582
Charge
0
InChI
InChI=1S/C9H11FN2O2/c1-6(2)11-8-4-3-7(10)5-9(8)12(13)14/h3-6,11H,1-2H3
InChIKey
AOCNMSQFQYZNFH-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ccc(cc1[N+](=O)[O-])F)C
Isomeric Smiles
N(c1c(cc(cc1)F)[N+](=O)[O-])C(C)C
Calculated Properties
JChem
Acid pKa
13.555936
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9520922
LogD (pH = 7.4)
2.9520931
Log P
2.9520931
Molar Refractivity
52.9603
Polarizability
18.60153
Polar Surface Area
57.85
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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