Molecule

ID:66970

General Information
Structure
MolImage
Molecular Formula
C₆H₃F₂NO₃
Molecular Mass
175.0897264
Exact Mass
175.0080994
Charge
0
InChI
InChI=1S/C6H3F2NO3/c7-4-1-3(9(11)12)2-5(8)6(4)10/h1-2,10H
InChIKey
KVVXRISUSPIMLJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(F)c(c(c1)F)O
Isomeric Smiles
c1(c(cc(cc1F)[N+](=O)[O-])F)O
Calculated Properties
JChem
Acid pKa
5.3074026
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4947971
LogD (pH = 7.4)
0.18118896
Log P
1.8950685
Molar Refractivity
34.7922
Polarizability
12.5953665
Polar Surface Area
63.37
Rotatable Bonds
1
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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