Molecule

ID:18941

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂FN₃O₂
Molecular Mass
249.2409832
Exact Mass
249.09135486
Charge
0
InChI
InChI=1S/C12H12FN3O2/c1-2-11(8-3-5-9(13)6-4-8)16-7-10(12(17)18)14-15-16/h3-7,11H,2H2,1H3,(H,17,18)
InChIKey
HYHHEXXYIPJDKD-UHFFFAOYSA-N
Canonic Smiles
CCC(n1nnc(c1)C(=O)O)c1ccc(cc1)F
Isomeric Smiles
c1(nnn(c1)C(c1ccc(cc1)F)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.0234613
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.42861328
LogD (pH = 7.4)
-0.6018281
Log P
2.8699358
Molar Refractivity
73.9744
Polarizability
23.399382
Polar Surface Area
68.01
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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