Molecule

ID:40781

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O
Molecular Mass
202.1333096
Exact Mass
202.03539745
Charge
0
InChI
InChI=1S/C8H5F3N2O/c1-4-2-6(8(9,10)11)5(3-12)7(14)13-4/h2H,1H3,(H,13,14)
InChIKey
IMPQPQKUDMOZHV-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(cc([nH]c1=O)C)C(F)(F)F
Isomeric Smiles
c1(c(cc([nH]c1=O)C)C(F)(F)F)C#N
Calculated Properties
JChem
Acid pKa
5.4373455
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.35884112
LogD (pH = 7.4)
-0.26943284
Log P
0.6385816
Molar Refractivity
44.1325
Polarizability
14.896287
Polar Surface Area
52.89
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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