Molecule

ID:116141

General Information
Structure
MolImage
Molecular Formula
C₆H₆F₃N₃O
Molecular Mass
193.1265496
Exact Mass
193.04629649
Charge
0
InChI
InChI=1S/C6H6F3N3O/c7-6(8,9)5-11-4(13-12-5)3-1-10-2-3/h3,10H,1-2H2
InChIKey
BVTRXHDZJOCKDV-UHFFFAOYSA-N
Canonic Smiles
FC(c1noc(n1)C1CNC1)(F)F
Isomeric Smiles
c1(nc(on1)C1CNC1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.1229894
LogD (pH = 7.4)
-0.65471286
Log P
1.0459791
Molar Refractivity
37.671
Polarizability
13.297647
Polar Surface Area
50.95
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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