Molecule

ID:43996

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c1-2-5-3-6(8(9,10)11)4-13-7(5)12/h1,3-4H,(H2,12,13)
InChIKey
AOXNOOYKQDKKFU-UHFFFAOYSA-N
Canonic Smiles
C#Cc1cc(cnc1N)C(F)(F)F
Isomeric Smiles
c1c(cnc(c1C#C)N)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.4776752
LogD (pH = 7.4)
1.5487964
Log P
1.5497887
Molar Refractivity
40.061
Polarizability
14.402939
Polar Surface Area
38.91
Rotatable Bonds
1
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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