Molecule

ID:100367

General Information
Structure
Molecular Formula
C₇H₅BrF₃N
Molecular Mass
240.0205096
Exact Mass
238.95574583
Charge
0
InChI
InChI=1S/C7H5BrF3N/c1-4-2-5(7(9,10)11)3-6(8)12-4/h2-3H,1H3
InChIKey
OMOUYBVNDMGYGB-UHFFFAOYSA-N
Canonic Smiles
Cc1nc(Br)cc(c1)C(F)(F)F
Isomeric Smiles
n1c(cc(cc1C)C(F)(F)F)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.73895
LogD (pH = 7.4)
2.7390652
Log P
2.7390666
Molar Refractivity
42.9313
Polarizability
15.659635
Polar Surface Area
12.89
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
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Molecule Details
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References
Bioactivity
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