Molecule

ID:54286

General Information
Structure
MolImage
Molecular Formula
C₅H₂F₃N₃O₄
Molecular Mass
225.0822896
Exact Mass
224.99974022
Charge
0
InChI
InChI=1S/C5H2F3N3O4/c6-5(7,8)3-2(11(14)15)1(4(12)13)9-10-3/h(H,9,10)(H,12,13)
InChIKey
PSUXBAOGDOGJBK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c([nH]nc1C(F)(F)F)C(=O)O
Isomeric Smiles
C(c1c([N+](=O)[O-])c([nH]n1)C(=O)O)(F)(F)F
Calculated Properties
JChem
Acid pKa
3.6804442
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.73024344
LogD (pH = 7.4)
-1.8738236
Log P
1.0586969
Molar Refractivity
39.8055
Polarizability
13.515505
Polar Surface Area
111.8
Rotatable Bonds
3
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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