Molecule

ID:6617

General Information
Structure
MolImage
Molecular Formula
C₇H₅F₃N₂O₃
Molecular Mass
222.1214096
Exact Mass
222.02522669
Charge
0
InChI
InChI=1S/C7H5F3N2O3/c8-7(9,10)15-4-1-2-5(11)6(3-4)12(13)14/h1-3H,11H2
InChIKey
YCGFVAPIBALHRT-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N)OC(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)N)[N+](=O)[O-])OC(F)(F)F
Calculated Properties
JChem
Acid pKa
15.939253
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.1654131
LogD (pH = 7.4)
3.1654155
Log P
3.1654155
Molar Refractivity
40.1492
Polarizability
15.634832
Polar Surface Area
78.39
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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