Molecule

ID:92522

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂
Molecular Mass
237.09586
Exact Mass
235.9949103
Charge
0
InChI
InChI=1S/C10H9BrN2/c11-10-3-1-2-9(6-10)7-13-5-4-12-8-13/h1-6,8H,7H2
InChIKey
BGYZLOIBJCHCTI-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)Cn1cncc1
Isomeric Smiles
n1cn(cc1)Cc1cc(ccc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.0435147
LogD (pH = 7.4)
2.5081139
Log P
2.5716777
Molar Refractivity
56.1449
Polarizability
21.24772
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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