Molecule

ID:100044

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂N₂O₃
Molecular Mass
216.1416464
Exact Mass
216.0346485
Charge
0
InChI
InChI=1S/C8H6F2N2O3/c1-4(13)11-7-2-5(9)6(10)3-8(7)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey
OJFQFPPFAFOXAQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1cc(F)c(cc1[N+](=O)[O-])F
Isomeric Smiles
N(c1c(cc(c(c1)F)F)[N+](=O)[O-])C(=O)C
Calculated Properties
JChem
Acid pKa
11.555367
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4363439
LogD (pH = 7.4)
1.4363154
Log P
1.4363443
Molar Refractivity
48.6785
Polarizability
16.804804
Polar Surface Area
74.92
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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