Molecule
ID:123836
General Information
Molecular Formula
C₁₂H₁₂FN₃O₂
Molecular Mass
249.2409832
Exact Mass
249.09135486
Charge
0
InChI
InChI=1S/C12H12FN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-4-8(13)6-9/h3-7H,2,14H2,1H3
InChIKey
YSWPRCFEKILVOS-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnn(c1N)c1cccc(c1)F
Isomeric Smiles
c1(c(cnn1c1cc(F)ccc1)C(=O)OCC)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.4723103
LogD (pH = 7.4)
2.472415
Log P
2.4724162
Molar Refractivity
65.3637
Polarizability
24.512127
Polar Surface Area
70.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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