Molecule

ID:101443

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrF₃N₂
Molecular Mass
305.0938296
Exact Mass
303.98229493
Charge
0
InChI
InChI=1S/C11H8BrF3N2/c1-17-9(6-10(16-17)11(13,14)15)7-4-2-3-5-8(7)12/h2-6H,1H3
InChIKey
UKDUPCWWWMHDRH-UHFFFAOYSA-N
Canonic Smiles
Cn1nc(cc1c1ccccc1Br)C(F)(F)F
Isomeric Smiles
c1(nn(c(c1)c1c(Br)cccc1)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
4.000783
LogD (pH = 7.4)
4.000784
Log P
4.000784
Molar Refractivity
73.1996
Polarizability
23.84192
Polar Surface Area
17.82
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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