Molecule

ID:9013

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₂N₂O₂
Molecular Mass
174.1049664
Exact Mass
174.02408382
Charge
0
InChI
InChI=1S/C6H4F2N2O2/c7-3-1-4(8)6(9)5(2-3)10(11)12/h1-2H,9H2
InChIKey
WPEUQAOOZXFRKZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cc(F)c(c(c1)[N+](=O)[O-])N
Isomeric Smiles
c1c(cc(c(c1[N+](=O)[O-])N)F)F
Calculated Properties
JChem
Acid pKa
12.574964
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.019708
LogD (pH = 7.4)
2.0197053
Log P
2.019708
Molar Refractivity
37.5117
Polarizability
13.04897
Polar Surface Area
69.16
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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