Molecule

ID:96107

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c1-5-2-7(8(9,10)11)6(3-12)4-13-5/h2,4H,1H3
InChIKey
OXXIVQMBORORMR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(cc1C(F)(F)F)C
Isomeric Smiles
N#Cc1cnc(cc1C(F)(F)F)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6207966
LogD (pH = 7.4)
1.620887
Log P
1.6208882
Molar Refractivity
40.1879
Polarizability
14.299072
Polar Surface Area
36.68
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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