Molecule

ID:69251

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c1-15-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
InChIKey
KCOIUQMLFCNNAP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
c1(c(cc(cc1)OC)[N+](=O)[O-])C(F)(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
44.8154
Polarizability
16.19955
Polar Surface Area
52.37
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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