Molecule

ID:29996

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₃NO₃
Molecular Mass
221.1333496
Exact Mass
221.02997772
Charge
0
InChI
InChI=1S/C8H6F3NO3/c9-8(10,11)7(13)5-2-1-3-6(4-5)12(14)15/h1-4,7,13H
InChIKey
BCYCXBDVLORUCU-UHFFFAOYSA-N
Canonic Smiles
OC(C(F)(F)F)c1cccc(c1)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C(C(F)(F)F)O)ccc1)[O-]
Calculated Properties
JChem
Acid pKa
10.512268
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.1607394
LogD (pH = 7.4)
2.1604087
Log P
2.1607435
Molar Refractivity
45.3189
Polarizability
16.15937
Polar Surface Area
66.05
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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