Molecule

ID:33825

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂N₂O
Molecular Mass
184.1428464
Exact Mass
184.04481926
Charge
0
InChI
InChI=1S/C8H6F2N2O/c1-4-2-6(7(9)10)12-8(13)5(4)3-11/h2,7H,1H3,(H,12,13)
InChIKey
ZVISEAWMQRQWBH-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(C)cc(nc1O)C(F)F
Isomeric Smiles
c1(c(nc(cc1C)C(F)F)O)C#N
Calculated Properties
JChem
Acid pKa
9.821818
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9620069
LogD (pH = 7.4)
1.9604098
Log P
1.9620273
Molar Refractivity
41.6886
Polarizability
15.102574
Polar Surface Area
56.91
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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