Molecule

ID:100320

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrF₃N
Molecular Mass
240.0205096
Exact Mass
238.95574583
Charge
0
InChI
InChI=1S/C7H5BrF3N/c8-3-5-1-2-6(12-4-5)7(9,10)11/h1-2,4H,3H2
InChIKey
IRQUWHXXVJARBK-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccc(nc1)C(F)(F)F
Isomeric Smiles
n1c(ccc(c1)CBr)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7919896
LogD (pH = 7.4)
2.7920094
Log P
2.7920096
Molar Refractivity
42.3532
Polarizability
15.595641
Polar Surface Area
12.89
Rotatable Bonds
2
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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