Molecule

ID:22443

General Information
Structure
MolImage
Molecular Formula
C₇H₃F₃N₂O₂
Molecular Mass
204.1061296
Exact Mass
204.01466201
Charge
0
InChI
InChI=1S/C7H3F3N2O2/c8-7(9,10)4-1-5(13)12-6(14)3(4)2-11/h1H,(H2,12,13,14)
InChIKey
JRLZWXISQMMITA-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(O)nc(cc1C(F)(F)F)O
Isomeric Smiles
c1(c(cc(nc1O)O)C(F)(F)F)C#N
Calculated Properties
JChem
Acid pKa
9.339879
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.0712407
LogD (pH = 7.4)
2.0664103
Log P
2.0713024
Molar Refractivity
40.1852
Polarizability
14.0674
Polar Surface Area
77.14
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
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References
Bioactivity
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