Molecule

ID:94569

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃N₂O₂
Molecular Mass
240.5670696
Exact Mass
239.99133972
Charge
0
InChI
InChI=1S/C7H4ClF3N2O2/c8-5-2-3(13(14)15)1-4(6(5)12)7(9,10)11/h1-2H,12H2
InChIKey
MFJODFSUXHFZJR-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Cl)c(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(c1c(c(cc(c1)[N+](=O)[O-])Cl)N)(F)F
Calculated Properties
JChem
Acid pKa
15.375285
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.5661972
LogD (pH = 7.4)
2.5661972
Log P
2.5661972
Molar Refractivity
48.8616
Polarizability
16.844454
Polar Surface Area
71.84
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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