Molecule

ID:96171

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃N₃O
Molecular Mass
217.1479496
Exact Mass
217.04629649
Charge
0
InChI
InChI=1S/C8H6F3N3O/c1-4-2-6(8(9,10)11)5(3-12)7(15)14(4)13/h2H,13H2,1H3
InChIKey
ZOXVCMNBTRKCKZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(=O)n(N)c(cc1C(F)(F)F)C
Isomeric Smiles
n1(c(=O)c(c(cc1C)C(F)(F)F)C#N)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.3415612
LogD (pH = 7.4)
0.34209904
Log P
0.3421059
Molar Refractivity
48.6166
Polarizability
16.318424
Polar Surface Area
70.12
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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