Molecule
ID:42770
General Information
Molecular Formula
C₈H₅F₂NO
Molecular Mass
169.1282064
Exact Mass
169.03392023
Charge
0
InChI
InChI=1S/C8H5F2NO/c9-6-1-2-8(7(10)5-6)12-4-3-11/h1-2,5H,4H2
InChIKey
RQGCOFGRVHZLPS-UHFFFAOYSA-N
Canonic Smiles
N#CCOc1ccc(cc1F)F
Isomeric Smiles
c1cc(c(cc1F)F)OCC#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.6369106
LogD (pH = 7.4)
1.6369106
Log P
1.6369106
Molar Refractivity
38.0179
Polarizability
14.043984
Polar Surface Area
33.02
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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