Molecule

ID:9014

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₂NO₃
Molecular Mass
175.0897264
Exact Mass
175.0080994
Charge
0
InChI
InChI=1S/C6H3F2NO3/c7-3-1-2-4(9(11)12)6(10)5(3)8/h1-2,10H
InChIKey
KEGOHDCHURMFKX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1O)F)F
Isomeric Smiles
c1(c(c(c(cc1)F)F)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.9526744
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.2575694
LogD (pH = 7.4)
0.09052432
Log P
1.8950685
Molar Refractivity
34.7922
Polarizability
12.595664
Polar Surface Area
63.37
Rotatable Bonds
1
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
Molecule Details
References
Bioactivity
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