Molecule

ID:53441

General Information
Structure
Molecular Formula
C₁₃H₁₂FN₃O₂
Molecular Mass
261.2516832
Exact Mass
261.09135486
Charge
0
InChI
InChI=1S/C13H12FN3O2/c14-10-3-1-9(2-4-10)8-16-11-5-6-12(15)13(7-11)17(18)19/h1-7,16H,8,15H2
InChIKey
XTDZJOIEYRRRGJ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)CNc1ccc(c(c1)[N+](=O)[O-])N
Isomeric Smiles
[N+](=O)(c1cc(NCc2ccc(F)cc2)ccc1N)[O-]
Calculated Properties
JChem
Acid pKa
18.435358
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.0393713
LogD (pH = 7.4)
3.0738
Log P
3.0742571
Molar Refractivity
73.1059
Polarizability
25.60369
Polar Surface Area
83.87
Rotatable Bonds
4
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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