Molecule

ID:70637

General Information
Structure
MolImage
Molecular Formula
C₇H₂BrF₃N₂
Molecular Mass
251.0033896
Exact Mass
249.93534473
Charge
0
InChI
InChI=1S/C7H2BrF3N2/c8-4-1-5(7(9,10)11)6(2-12)13-3-4/h1,3H
InChIKey
VOZKRLOGKCRQIZ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ncc(cc1C(F)(F)F)Br
Isomeric Smiles
c1(c(cc(cn1)Br)C(F)(F)F)C#N
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.644121
LogD (pH = 7.4)
2.644121
Log P
2.644121
Molar Refractivity
42.8472
Polarizability
15.806664
Polar Surface Area
36.68
Rotatable Bonds
1
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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