Molecule

ID:6795

General Information
Structure
Molecular Formula
C₇H₅BrF₃N
Molecular Mass
240.0205096
Exact Mass
238.95574583
Charge
0
InChI
InChI=1S/C7H5BrF3N/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H,12H2
InChIKey
PHXGKHTWEOPCEW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(F)(F)F)N
Isomeric Smiles
FC(F)(F)c1c(N)ccc(c1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.7908268
LogD (pH = 7.4)
2.7909198
Log P
2.790921
Molar Refractivity
44.3549
Polarizability
15.835133
Polar Surface Area
26.02
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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