Molecule

ID:97444

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂
Molecular Mass
186.1339096
Exact Mass
186.04048283
Charge
0
InChI
InChI=1S/C8H5F3N2/c1-5-6(4-12)2-3-7(13-5)8(9,10)11/h2-3H,1H3
InChIKey
MJTWLXULKGAFMN-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1C)C(F)(F)F
Isomeric Smiles
n1c(c(ccc1C(F)(F)F)C#N)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.0067384
LogD (pH = 7.4)
2.0067387
Log P
2.0067387
Molar Refractivity
39.8159
Polarizability
14.302634
Polar Surface Area
36.68
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
No Data Available
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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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