Molecule

ID:30305

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁F₃N₂O₂
Molecular Mass
272.2231496
Exact Mass
272.07726226
Charge
0
InChI
InChI=1S/C12H11F3N2O2/c1-2-8(10(18)19)17-9-6-4-3-5-7(9)16-11(17)12(13,14)15/h3-6,8H,2H2,1H3,(H,18,19)
InChIKey
IGFGDQDQUNNVEW-UHFFFAOYSA-N
Canonic Smiles
CCC(n1c2ccccc2nc1C(F)(F)F)C(=O)O
Isomeric Smiles
c1(n(c2c(n1)cccc2)C(C(=O)O)CC)C(F)(F)F
Calculated Properties
JChem
Acid pKa
3.9760792
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7421553
LogD (pH = 7.4)
0.116717935
Log P
3.1046157
Molar Refractivity
60.4186
Polarizability
23.672152
Polar Surface Area
55.12
Rotatable Bonds
4
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
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Molecule Details
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References
Bioactivity
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