Molecule

ID:95020

General Information
Structure
Molecular Formula
C₆H₃F₂NO₃
Molecular Mass
175.0897264
Exact Mass
175.0080994
Charge
0
InChI
InChI=1S/C6H3F2NO3/c7-3-1-5(9(11)12)6(10)2-4(3)8/h1-2,10H
InChIKey
KZODZOGGCQZLNF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(F)c(cc1O)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1O)F)F)[O-]
Calculated Properties
JChem
Acid pKa
5.4549165
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5756396
LogD (pH = 7.4)
0.21678391
Log P
1.8950685
Molar Refractivity
34.7922
Polarizability
12.595271
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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