Molecule

ID:98176

General Information
Structure
MolImage
Molecular Formula
C₆H₃Br₃F₃N₃
Molecular Mass
413.8153296
Exact Mass
410.78291777
Charge
0
InChI
InChI=1S/C6H3Br3F3N3/c7-1(10)4-13-5(2(8)11)15-6(14-4)3(9)12/h1-3H
InChIKey
GRLJJIHVVOZKLC-UHFFFAOYSA-N
Canonic Smiles
FC(c1nc(nc(n1)C(Br)F)C(Br)F)Br
Isomeric Smiles
n1c(nc(nc1C(Br)F)C(F)Br)C(F)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.1811566
LogD (pH = 7.4)
3.1811566
Log P
3.1811566
Molar Refractivity
60.0165
Polarizability
22.378994
Polar Surface Area
38.67
Rotatable Bonds
3
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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