Molecule

ID:44841

General Information
Structure
Molecular Formula
C₈H₆F₆N₂
Molecular Mass
244.1370592
Exact Mass
244.04351752
Charge
0
InChI
InChI=1S/C8H6F6N2/c9-7(10,11)3-1-4(8(12,13)14)6(16)5(15)2-3/h1-2H,15-16H2
InChIKey
BRLIJPMFMGTIAW-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1N)C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cc(c(c(c1)N)N)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.070812
LogD (pH = 7.4)
2.0710874
Log P
2.071091
Molar Refractivity
47.4062
Polarizability
15.537383
Polar Surface Area
52.04
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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