Molecule

ID:53906

General Information
Structure
MolImage
Molecular Formula
C₈H₈BrF₃N₂
Molecular Mass
269.0617296
Exact Mass
267.98229493
Charge
0
InChI
InChI=1S/C8H8BrF3N2/c1-14(2)7-6(9)3-5(4-13-7)8(10,11)12/h3-4H,1-2H3
InChIKey
FUNDGOBXPPEITN-UHFFFAOYSA-N
Canonic Smiles
CN(c1ncc(cc1Br)C(F)(F)F)C
Isomeric Smiles
c1(cnc(c(c1)Br)N(C)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.0977142
LogD (pH = 7.4)
3.1045876
Log P
3.1046758
Molar Refractivity
52.2397
Polarizability
18.613575
Polar Surface Area
16.13
Rotatable Bonds
2
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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