Molecule

ID:98720

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrF₃N
Molecular Mass
254.0470896
Exact Mass
252.97139589
Charge
0
InChI
InChI=1S/C8H7BrF3N/c9-7-2-1-5(4-13)3-6(7)8(10,11)12/h1-3H,4,13H2
InChIKey
VIPRXFOAJILTEI-UHFFFAOYSA-N
Canonic Smiles
NCc1ccc(c(c1)C(F)(F)F)Br
Isomeric Smiles
NCc1cc(c(cc1)Br)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.2239058
LogD (pH = 7.4)
0.8390999
Log P
2.7456152
Molar Refractivity
48.1279
Polarizability
17.908016
Polar Surface Area
26.02
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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