Molecule

ID:100289

General Information
Structure
MolImage
Molecular Formula
C₄H₈F₄N₂O₄
Molecular Mass
224.1109328
Exact Mass
224.04201963
Charge
0
InChI
InChI=1S/C4H2F4O4.2H3N/c5-3(6,1(9)10)4(7,8)2(11)12;;/h(H,9,10)(H,11,12);2*1H3
InChIKey
FQMYEKRVNAZKOD-UHFFFAOYSA-N
Canonic Smiles
[O-]C(=O)C(C(C(=O)[O-])(F)F)(F)F.[NH4+].[NH4+]
Isomeric Smiles
[O-]C(=O)C(C(F)(F)C(=O)[O-])(F)F.[NH4+].[NH4+]
Calculated Properties
JChem
Acid pKa
1.6370364
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
-4.047201
LogD (pH = 7.4)
-5.704374
Log P
1.1375339
Molar Refractivity
45.4488
Polarizability
9.332819
Polar Surface Area
80.26
Rotatable Bonds
3
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
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References
Bioactivity
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