Molecule

ID:101442

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀BrF₃N₂
Molecular Mass
319.1204096
Exact Mass
317.99794499
Charge
0
InChI
InChI=1S/C12H10BrF3N2/c1-18-10(6-11(17-18)12(14,15)16)9-5-3-2-4-8(9)7-13/h2-6H,7H2,1H3
InChIKey
CXKSXAITNFSMJE-UHFFFAOYSA-N
Canonic Smiles
BrCc1ccccc1c1cc(nn1C)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)c1c(CBr)cccc1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.0047674
LogD (pH = 7.4)
4.0047684
Log P
4.0047684
Molar Refractivity
78.4272
Polarizability
25.54439
Polar Surface Area
17.82
Rotatable Bonds
3
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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