Molecule

ID:98290

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c1-15-7-5(8(9,10)11)3-2-4-6(7)12(13)14/h2-4H,1H3
InChIKey
UZQBIPDAXBSVOV-UHFFFAOYSA-N
Canonic Smiles
COc1c(cccc1C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
FC(c1c(c(ccc1)[N+](=O)[O-])OC)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.633407
LogD (pH = 7.4)
2.633407
Log P
2.633407
Molar Refractivity
45.8196
Polarizability
16.20162
Polar Surface Area
55.05
Rotatable Bonds
3
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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