Molecule

ID:93046

General Information
Structure
Molecular Formula
C₈H₇F₃N₂O₂
Molecular Mass
220.1485896
Exact Mass
220.04596213
Charge
0
InChI
InChI=1S/C8H7F3N2O2/c1-12-6-3-2-5(8(9,10)11)4-7(6)13(14)15/h2-4,12H,1H3
InChIKey
WNTLWKOCTHOISL-UHFFFAOYSA-N
Canonic Smiles
CNc1ccc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
N(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])C
Calculated Properties
JChem
Acid pKa
14.588465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.9138565
LogD (pH = 7.4)
2.9138565
Log P
2.9138565
Molar Refractivity
49.5502
Polarizability
16.590847
Polar Surface Area
57.85
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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