Molecule
ID:99323
General Information
Molecular Formula
C₆H₃F₂NO₃
Molecular Mass
175.0897264
Exact Mass
175.0080994
Charge
0
InChI
InChI=1S/C6H3F2NO3/c7-3-2-6(10)4(8)1-5(3)9(11)12/h1-2,10H
InChIKey
WOQWWNJQZLYLMC-UHFFFAOYSA-N
Canonic Smiles
Fc1cc([N+](=O)[O-])c(cc1O)F
Isomeric Smiles
Fc1cc(c(cc1O)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.2105465
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4341558
LogD (pH = 7.4)
0.113538146
Log P
1.8950685
Molar Refractivity
35.7964
Polarizability
12.596174
Polar Surface Area
66.05
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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