Molecule

ID:24892

General Information
Structure
Molecular Formula
C₆H₆F₂N₂O₂
Molecular Mass
176.1208464
Exact Mass
176.03973388
Charge
0
InChI
InChI=1S/C6H6F2N2O2/c1-10-4(6(11)12)2-3(9-10)5(7)8/h2,5H,1H3,(H,11,12)
InChIKey
AAHYTWRSQZFZCM-UHFFFAOYSA-N
Canonic Smiles
FC(c1nn(c(c1)C(=O)O)C)F
Isomeric Smiles
c1(cc(nn1C)C(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2675304
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.689121
LogD (pH = 7.4)
-2.9080925
Log P
0.524734
Molar Refractivity
46.8254
Polarizability
12.939409
Polar Surface Area
55.12
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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