Molecule

ID:9366

General Information
Structure
Molecular Formula
C₈H₅F₂N
Molecular Mass
153.1288064
Exact Mass
153.03900561
Charge
0
InChI
InChI=1S/C8H5F2N/c9-7-3-1-2-6(4-5-11)8(7)10/h1-3H,4H2
InChIKey
IYRCHGRRMKOSHW-UHFFFAOYSA-N
Canonic Smiles
Fc1c(CC#N)cccc1F
Isomeric Smiles
c1cc(c(c(c1)CC#N)F)F
Calculated Properties
JChem
Acid pKa
11.736514
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.9543465
LogD (pH = 7.4)
1.9543269
Log P
1.9543469
Molar Refractivity
36.7777
Polarizability
13.280012
Polar Surface Area
23.79
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
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Molecule Details
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References
Bioactivity
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