Molecule

ID:51404

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₂
Molecular Mass
205.1339496
Exact Mass
205.0350631
Charge
0
InChI
InChI=1S/C8H6F3NO2/c1-5-2-3-6(8(9,10)11)7(4-5)12(13)14/h2-4H,1H3
InChIKey
OKKXWBAMGISRSR-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
C(c1c(cc(cc1)C)[N+](=O)[O-])(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.3044999
LogD (pH = 7.4)
3.3044999
Log P
3.3044999
Molar Refractivity
43.3934
Polarizability
15.344963
Polar Surface Area
43.14
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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