Molecule

ID:97649

General Information
Structure
MolImage
Molecular Formula
C₈H₇F₃N₂O₃
Molecular Mass
236.1479896
Exact Mass
236.04087675
Charge
0
InChI
InChI=1S/C8H7F3N2O3/c9-8(10,11)4-16-5-1-2-6(12)7(3-5)13(14)15/h1-3H,4,12H2
InChIKey
IBGOUNGPWVVCMU-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(OCC(F)(F)F)ccc1N
Isomeric Smiles
Nc1c(cc(cc1)OCC(F)(F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
17.01659
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5317268
LogD (pH = 7.4)
2.531729
Log P
2.531729
Molar Refractivity
49.9964
Polarizability
17.39432
Polar Surface Area
81.07
Rotatable Bonds
4
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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