Molecule

ID:96159

General Information
Structure
MolImage
Molecular Formula
C₆H₅F₃N₄O₂
Molecular Mass
222.1247096
Exact Mass
222.03646008
Charge
0
InChI
InChI=1S/C6H5F3N4O2/c7-6(8,9)3-1-4(13(14)15)5(12-10)11-2-3/h1-2H,10H2,(H,11,12)
InChIKey
CUUQSZLMISKOHS-UHFFFAOYSA-N
Canonic Smiles
NNc1ncc(cc1[N+](=O)[O-])C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(cnc1NN)C(F)(F)F)[O-]
Calculated Properties
JChem
Acid pKa
15.106458
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.1627781
LogD (pH = 7.4)
2.1706285
Log P
2.2095063
Molar Refractivity
47.2197
Polarizability
15.499484
Polar Surface Area
96.76
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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