Molecule

ID:6983

General Information
Structure
MolImage
Molecular Formula
C₈H₃F₃N₂O₂
Molecular Mass
216.1168296
Exact Mass
216.01466201
Charge
0
InChI
InChI=1S/C8H3F3N2O2/c9-8(10,11)6-2-1-5(4-12)7(3-6)13(14)15/h1-3H
InChIKey
BQCWLXXZTCLGSZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
O=[N+]([O-])c1c(C#N)ccc(c1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.6471746
LogD (pH = 7.4)
2.6471746
Log P
2.6471746
Molar Refractivity
44.0738
Polarizability
15.513851
Polar Surface Area
66.93
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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