Molecule

ID:95616

General Information
Structure
MolImage
Molecular Formula
C₈H₇ClF₃N₃O₂
Molecular Mass
269.6082896
Exact Mass
269.01788882
Charge
0
InChI
InChI=1S/C8H7ClF3N3O2/c1-14(13)6-3-5(9)4(8(10,11)12)2-7(6)15(16)17/h2-3H,13H2,1H3
InChIKey
ROYKNMXCTQBHKS-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(c(cc1N(N)C)Cl)C(F)(F)F
Isomeric Smiles
[N+](=O)(c1cc(c(cc1N(N)C)Cl)C(F)(F)F)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.7064428
LogD (pH = 7.4)
2.8318243
Log P
2.8336818
Molar Refractivity
67.6732
Polarizability
20.035141
Polar Surface Area
75.08
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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