Molecule

ID:94039

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₂NO
Molecular Mass
169.1282064
Exact Mass
169.03392023
Charge
0
InChI
InChI=1S/C8H5F2NO/c1-12-8-3-6(9)5(4-11)2-7(8)10/h2-3H,1H3
InChIKey
WQQDILMHKBTFNR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(F)c(cc1F)C#N
Isomeric Smiles
N#Cc1cc(c(cc1F)OC)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9570746
LogD (pH = 7.4)
1.9570746
Log P
1.9570746
Molar Refractivity
38.6756
Polarizability
14.176343
Polar Surface Area
33.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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