Molecule

ID:12774

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀F₃N₃O₂
Molecular Mass
249.1898096
Exact Mass
249.07251124
Charge
0
InChI
InChI=1S/C9H10F3N3O2/c1-4-2-6(9(10,11)12)15-7(13-4)3-5(14-15)8(16)17/h3-4,6,13H,2H2,1H3,(H,16,17)
InChIKey
FSBMSOUGCFEYBD-UHFFFAOYSA-N
Canonic Smiles
CC1CC(n2c(N1)cc(n2)C(=O)O)C(F)(F)F
Isomeric Smiles
C1C(Nc2n(C1C(F)(F)F)nc(c2)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.9164674
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.26658255
LogD (pH = 7.4)
-1.8802446
Log P
1.3264813
Molar Refractivity
63.7282
Polarizability
18.727476
Polar Surface Area
67.15
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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