Molecule

ID:50005

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrFN₂
Molecular Mass
267.0970232
Exact Mass
265.98548849
Charge
0
InChI
InChI=1S/C11H8BrFN2/c12-8-1-6-11(14-7-8)15-10-4-2-9(13)3-5-10/h1-7H,(H,14,15)
InChIKey
MDIJJMBTVYKGEZ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)Nc1ccc(cn1)Br
Isomeric Smiles
n1c(Nc2ccc(F)cc2)ccc(c1)Br
Calculated Properties
JChem
Acid pKa
16.946064
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.6959999
LogD (pH = 7.4)
3.7013426
Log P
3.7014112
Molar Refractivity
60.54
Polarizability
22.671368
Polar Surface Area
24.92
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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