Molecule

ID:67215

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉BrN₂
Molecular Mass
273.12796
Exact Mass
271.9949103
Charge
0
InChI
InChI=1S/C13H9BrN2/c14-11-6-10-7-12(16-13(10)15-8-11)9-4-2-1-3-5-9/h1-8H,(H,15,16)
InChIKey
QLKZJMXSXCDCCF-UHFFFAOYSA-N
Canonic Smiles
Brc1cnc2c(c1)cc([nH]2)c1ccccc1
Isomeric Smiles
c12c(cc(cn1)Br)cc([nH]2)c1ccccc1
Calculated Properties
JChem
Acid pKa
14.092754
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.5572765
LogD (pH = 7.4)
3.5577703
Log P
3.5577765
Molar Refractivity
67.5767
Polarizability
27.5614
Polar Surface Area
28.68
Rotatable Bonds
1
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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