Molecule

ID:69266

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂N₂O₃
Molecular Mass
216.1416464
Exact Mass
216.0346485
Charge
0
InChI
InChI=1S/C8H6F2N2O3/c1-4(13)11-8-5(9)2-3-6(7(8)10)12(14)15/h2-3H,1H3,(H,11,13)
InChIKey
QWZBLFXPSOQZRQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1c(F)ccc(c1F)[N+](=O)[O-]
Isomeric Smiles
C(=O)(C)Nc1c(c(ccc1F)[N+](=O)[O-])F
Calculated Properties
JChem
Acid pKa
10.423247
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4363394
LogD (pH = 7.4)
1.4359533
Log P
1.4363443
Molar Refractivity
47.6743
Polarizability
16.806581
Polar Surface Area
72.24
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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