Molecule

ID:33675

General Information
Structure
MolImage
Molecular Formula
C₇H₈F₂N₂O₂
Molecular Mass
190.1474264
Exact Mass
190.05538395
Charge
0
InChI
InChI=1S/C7H8F2N2O2/c1-4-2-5(7(8)9)10-11(4)3-6(12)13/h2,7H,3H2,1H3,(H,12,13)
InChIKey
ZHCDOVBRCTYUSV-UHFFFAOYSA-N
Canonic Smiles
FC(c1cc(n(n1)CC(=O)O)C)F
Isomeric Smiles
n1n(c(cc1C(F)F)C)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.5035434
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.3666651
LogD (pH = 7.4)
-2.7505834
Log P
0.62469465
Molar Refractivity
50.926
Polarizability
14.725884
Polar Surface Area
55.12
Rotatable Bonds
3
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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