Molecule
ID:69098
General Information
Molecular Formula
C₈H₅F₂NO₄
Molecular Mass
217.1264064
Exact Mass
217.01866409
Charge
0
InChI
InChI=1S/C8H5F2NO4/c1-15-8(12)4-2-7(11(13)14)6(10)3-5(4)9/h2-3H,1H3
InChIKey
KLMBOVOUTOBMLS-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc([N+](=O)[O-])c(cc1F)F
Isomeric Smiles
C(=O)(c1c(cc(c(c1)[N+](=O)[O-])F)F)OC
Calculated Properties
JChem
Acid pKa
18.749329
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2021108
LogD (pH = 7.4)
2.2021108
Log P
2.2021108
Molar Refractivity
44.8366
Polarizability
16.412796
Polar Surface Area
69.44
Rotatable Bonds
3
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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