Molecule

ID:93219

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₃N
Molecular Mass
185.1458496
Exact Mass
185.04523386
Charge
0
InChI
InChI=1S/C9H6F3N/c1-6-2-3-7(5-13)4-8(6)9(10,11)12/h2-4H,1H3
InChIKey
YWAGJCPTOFPGIS-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(c(c1)C(F)(F)F)C
Isomeric Smiles
N#Cc1cc(c(cc1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.2206118
LogD (pH = 7.4)
3.2206118
Log P
3.2206118
Molar Refractivity
42.7945
Polarizability
15.077621
Polar Surface Area
23.79
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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