Molecule

ID:124311

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O₂
Molecular Mass
249.2409832
Exact Mass
249.09135486
Charge
0
InChI
InChI=1S/C12H12FN3O2/c1-2-18-12(17)8-7-15-16(11(8)14)10-6-4-3-5-9(10)13/h3-7H,2,14H2,1H3
InChIKey
NYHXOVWRDYMNGL-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1ccccc1F
Isomeric Smiles
n1(c(c(cn1)C(=O)OCC)N)c1c(F)cccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4723163
LogD (pH = 7.4)
2.472415
Log P
2.4724162
Molar Refractivity
65.3637
Polarizability
24.517073
Polar Surface Area
70.14
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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