Molecule

ID:32149

General Information
Structure
Molecular Formula
C₆H₃F₂NO₂
Molecular Mass
159.0903264
Exact Mass
159.01318478
Charge
0
InChI
InChI=1S/C6H3F2NO2/c7-3-1-4(6(10)11)5(8)9-2-3/h1-2H,(H,10,11)
InChIKey
NEDDADJKOLQIJZ-UHFFFAOYSA-N
Canonic Smiles
Fc1cnc(c(c1)C(=O)O)F
Isomeric Smiles
c1(c(cc(cn1)F)C(=O)O)F
Calculated Properties
JChem
Acid pKa
4.468759
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.023983065
LogD (pH = 7.4)
-1.7415792
Log P
1.0924908
Molar Refractivity
32.6048
Polarizability
11.50839
Polar Surface Area
50.19
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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