Molecule

ID:96890

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉FN₂O₂
Molecular Mass
232.2104632
Exact Mass
232.06480576
Charge
0
InChI
InChI=1S/C12H9FN2O2/c13-9-5-1-2-6-10(9)14-11-7-3-4-8-12(11)15(16)17/h1-8,14H
InChIKey
AXWDMVVFIGPIKT-UHFFFAOYSA-N
Canonic Smiles
Fc1ccccc1Nc1ccccc1[N+](=O)[O-]
Isomeric Smiles
N(c1c(cccc1)[N+](=O)[O-])c1ccccc1F
Calculated Properties
JChem
Acid pKa
13.68946
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.795858
LogD (pH = 7.4)
4.7958574
Log P
4.795858
Molar Refractivity
61.0811
Polarizability
22.615461
Polar Surface Area
55.17
Rotatable Bonds
3
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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