Molecule

ID:97460

General Information
Structure
MolImage
Molecular Formula
C₇HF₄NO₄
Molecular Mass
239.0807528
Exact Mass
238.9841704
Charge
0
InChI
InChI=1S/C7HF4NO4/c8-2-1(7(13)14)6(12(15)16)5(11)4(10)3(2)9/h(H,13,14)
InChIKey
JQGBMYKEWLSLCI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)c(F)c(c(c1[N+](=O)[O-])F)F
Isomeric Smiles
OC(=O)c1c(c(c(c(c1F)F)F)F)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
0.35339415
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.3774878
LogD (pH = 7.4)
-1.387715
Log P
2.1416206
Molar Refractivity
40.5003
Polarizability
14.405235
Polar Surface Area
80.44
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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