Molecule

ID:93043

General Information
Structure
Molecular Formula
C₇H₆F₃N₃O₃
Molecular Mass
237.1360496
Exact Mass
237.03612573
Charge
0
InChI
InChI=1S/C7H6F3N3O3/c1-3-5(13(15)16)6(7(8,9)10)11-12(3)4(2)14/h1-2H3
InChIKey
NXQGVQIRJFHWRT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(C)n(nc1C(F)(F)F)C(=O)C
Isomeric Smiles
n1(nc(c(c1C)[N+](=O)[O-])C(F)(F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
18.903658
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.0004833
LogD (pH = 7.4)
1.0004833
Log P
1.0004833
Molar Refractivity
47.0918
Polarizability
16.28595
Polar Surface Area
80.71
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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