Molecule

ID:33708

General Information
Structure
MolImage
Molecular Formula
C₇H₈F₂N₂
Molecular Mass
158.1486264
Exact Mass
158.06555471
Charge
0
InChI
InChI=1S/C7H8F2N2/c8-7(9)6-3-5(10-11-6)4-1-2-4/h3-4,7H,1-2H2,(H,10,11)
InChIKey
QOGBWRRHJQSLCY-UHFFFAOYSA-N
Canonic Smiles
FC(c1[nH]nc(c1)C1CC1)F
Isomeric Smiles
c1(cc(n[nH]1)C1CC1)C(F)F
Calculated Properties
JChem
Acid pKa
13.275133
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.4972776
LogD (pH = 7.4)
1.4976773
Log P
1.4976853
Molar Refractivity
36.6976
Polarizability
13.270256
Polar Surface Area
28.68
Rotatable Bonds
2
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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