Molecule

ID:98216

General Information
Structure
MolImage
Molecular Formula
C₇H₄ClF₃N₂O₂
Molecular Mass
240.5670696
Exact Mass
239.99133972
Charge
0
InChI
InChI=1S/C7H4ClF3N2O2/c8-3-1-4(7(9,10)11)6(12)5(2-3)13(14)15/h1-2H,12H2
InChIKey
SOMIWUJTMQGXJC-UHFFFAOYSA-N
Canonic Smiles
Clc1cc([N+](=O)[O-])c(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(c1c(c(cc(c1)Cl)[N+](=O)[O-])N)(F)F
Calculated Properties
JChem
Acid pKa
13.698055
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2161973
LogD (pH = 7.4)
3.216197
Log P
3.2161973
Molar Refractivity
48.8616
Polarizability
16.833559
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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