Molecule

ID:99889

General Information
Structure
MolImage
Molecular Formula
C₈H₅F₃N₂O₃
Molecular Mass
234.1321096
Exact Mass
234.02522669
Charge
0
InChI
InChI=1S/C8H5F3N2O3/c9-8(10,11)4-1-2-5(7(12)14)6(3-4)13(15)16/h1-3H,(H2,12,14)
InChIKey
LIDIBDAQJHIRBO-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1C(=O)N)C(F)(F)F
Isomeric Smiles
O=C(c1c(cc(cc1)C(F)(F)F)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
12.004059
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6417189
LogD (pH = 7.4)
1.6417284
Log P
1.6417187
Molar Refractivity
48.4348
Polarizability
16.636322
Polar Surface Area
88.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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