Molecule

ID:41965

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉F₃N₂
Molecular Mass
226.1977696
Exact Mass
226.07178296
Charge
0
InChI
InChI=1S/C11H9F3N2/c1-7-5-10(16-15-7)8-3-2-4-9(6-8)11(12,13)14/h2-6H,1H3,(H,15,16)
InChIKey
DPKRQNPVMPJPBH-UHFFFAOYSA-N
Canonic Smiles
Cc1[nH]nc(c1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1c(cc(cc1)c1n[nH]c(c1)C)C(F)(F)F
Calculated Properties
JChem
Acid pKa
14.890758
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3874521
LogD (pH = 7.4)
3.3879094
Log P
3.3879154
Molar Refractivity
55.633
Polarizability
20.834019
Polar Surface Area
28.68
Rotatable Bonds
2
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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