Molecule

ID:19035

General Information
Structure
Molecular Formula
C₈H₆F₂N₂
Molecular Mass
168.1434464
Exact Mass
168.04990464
Charge
0
InChI
InChI=1S/C8H6F2N2/c9-7(10)8-11-5-3-1-2-4-6(5)12-8/h1-4,7H,(H,11,12)
InChIKey
PURNIHSRWGYONZ-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc2c([nH]1)cccc2)F
Isomeric Smiles
c1(nc2c([nH]1)cccc2)C(F)F
Calculated Properties
JChem
Acid pKa
10.181994
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.7887572
LogD (pH = 7.4)
1.7965059
Log P
1.7972426
Molar Refractivity
39.548
Polarizability
15.893523
Polar Surface Area
28.68
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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