Molecule

ID:98502

General Information
Structure
MolImage
Molecular Formula
C₆H₄F₂N₂O₂
Molecular Mass
174.1049664
Exact Mass
174.02408382
Charge
0
InChI
InChI=1S/C6H4F2N2O2/c7-3-1-2-4(10(11)12)5(8)6(3)9/h1-2H,9H2
InChIKey
NNPVREQNMNPOAK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1F)N)F
Isomeric Smiles
Nc1c(c(ccc1F)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
13.2790985
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.369708
LogD (pH = 7.4)
1.3697073
Log P
1.369708
Molar Refractivity
38.5159
Polarizability
13.048483
Polar Surface Area
71.84
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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