Molecule

ID:38129

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)4-9-2(12)1(11(14)15)3(13)10-4/h(H2,9,10,12,13)
InChIKey
TWYBAIKDAZVENZ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)nc(nc1O)C(F)(F)F
Isomeric Smiles
n1c(nc(c(c1O)[N+](=O)[O-])O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
8.491126
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
2.2687454
LogD (pH = 7.4)
2.2363565
Log P
2.2691739
Molar Refractivity
40.2704
Polarizability
13.731456
Polar Surface Area
112.06
Rotatable Bonds
2
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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