Molecule

ID:67195

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁F₃N₄
Molecular Mass
232.2056496
Exact Mass
232.09358103
Charge
0
InChI
InChI=1S/C9H11F3N4/c10-9(11,12)7-5-8(15-6-14-7)16-3-1-13-2-4-16/h5-6,13H,1-4H2
InChIKey
QDKHOCPDMXKZCN-UHFFFAOYSA-N
Canonic Smiles
FC(c1ncnc(c1)N1CCNCC1)(F)F
Isomeric Smiles
c1nc(cc(n1)C(F)(F)F)N1CCNCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.4623667
LogD (pH = 7.4)
0.12204583
Log P
1.4800073
Molar Refractivity
53.8215
Polarizability
19.094645
Polar Surface Area
41.05
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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