Molecule

ID:51394

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c9-8(10,11)5-6-1-3-7(4-2-6)12(13)14/h1-4H,5H2
InChIKey
TWBBLUSIUSNNAH-UHFFFAOYSA-N
Canonic Smiles
FC(Cc1ccc(cc1)[N+](=O)[O-])(F)F
Isomeric Smiles
c1(ccc(cc1)CC(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0613816
LogD (pH = 7.4)
3.0613816
Log P
3.0613816
Molar Refractivity
43.8082
Polarizability
15.352109
Polar Surface Area
45.82
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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