Molecule

ID:112888

General Information
Structure
MolImage
Molecular Formula
C₉H₇F₂NO₅
Molecular Mass
247.1523864
Exact Mass
247.02922877
Charge
0
InChI
InChI=1S/C9H7F2NO5/c1-2-16-9(13)17-8-4-7(12(14)15)5(10)3-6(8)11/h3-4H,2H2,1H3
InChIKey
NDMDBGDXLSTBFV-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(OC(=O)OCC)c(cc1F)F
Isomeric Smiles
[N+](=O)([O-])c1cc(c(cc1F)F)OC(=O)OCC
Calculated Properties
JChem
Acid pKa
19.92607
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.7819939
LogD (pH = 7.4)
2.7819939
Log P
2.7819939
Molar Refractivity
51.3201
Polarizability
18.992647
Polar Surface Area
81.35
Rotatable Bonds
5
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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