Molecule

ID:28397

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O₂
Molecular Mass
249.2409832
Exact Mass
249.09135486
Charge
0
InChI
InChI=1S/C12H12FN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
InChIKey
LCSLSZSYPNNJLW-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Cn1nc(c(c1C)[N+](=O)[O-])C
Isomeric Smiles
c1(c(n(nc1C)Cc1ccc(F)cc1)C)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.539126
LogD (pH = 7.4)
2.5391958
Log P
2.5391965
Molar Refractivity
76.8563
Polarizability
23.63397
Polar Surface Area
63.64
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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