Molecule

ID:94752

General Information
Structure
MolImage
Molecular Formula
C₈H₄BrF₆N
Molecular Mass
308.0184792
Exact Mass
306.94313045
Charge
0
InChI
InChI=1S/C8H4BrF6N/c9-6-4(8(13,14)15)1-3(2-5(6)16)7(10,11)12/h1-2H,16H2
InChIKey
JFWWJFXUVIYKTC-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(cc(c1Br)C(F)(F)F)C(F)(F)F
Isomeric Smiles
FC(c1cc(cc(c1Br)N)C(F)(F)F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6687357
LogD (pH = 7.4)
3.6687691
Log P
3.6687694
Molar Refractivity
50.3286
Polarizability
17.649303
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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