Molecule

ID:60918

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O
Molecular Mass
233.2415832
Exact Mass
233.09644024
Charge
0
InChI
InChI=1S/C12H12FN3O/c1-7-8(2)14-12(16-11(7)17)15-10-5-3-9(13)4-6-10/h3-6H,1-2H3,(H2,14,15,16,17)
InChIKey
ABZSCKQLFVOMNZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1nc(C)c(c(=O)[nH]1)C
Isomeric Smiles
[nH]1c(nc(c(c1=O)C)C)Nc1ccc(F)cc1
Calculated Properties
JChem
Acid pKa
10.983117
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1380024
LogD (pH = 7.4)
2.1388278
Log P
2.13894
Molar Refractivity
64.8741
Polarizability
23.168732
Polar Surface Area
53.49
Rotatable Bonds
2
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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