Molecule

ID:97603

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O
Molecular Mass
202.1333096
Exact Mass
202.03539745
Charge
0
InChI
InChI=1S/C8H5F3N2O/c9-8(10,11)5-14-7-2-1-6(3-12)4-13-7/h1-2,4H,5H2
InChIKey
JCCWYJAWPPUERF-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(nc1)OCC(F)(F)F
Isomeric Smiles
n1c(ccc(c1)C#N)OCC(F)(F)F
Calculated Properties
JChem
Acid pKa
19.82552
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.003552
LogD (pH = 7.4)
2.003552
Log P
2.003552
Molar Refractivity
41.8495
Polarizability
15.1653595
Polar Surface Area
45.91
Rotatable Bonds
3
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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