Molecule

ID:48668

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁BrN₂
Molecular Mass
275.14384
Exact Mass
274.01056036
Charge
0
InChI
InChI=1S/C13H11BrN2/c14-11-5-6-13(15-9-11)16-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2
InChIKey
YIZRSWBFBKCFJE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCc2c1cccc2
Isomeric Smiles
N1(c2ncc(cc2)Br)c2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.8188686
LogD (pH = 7.4)
3.8222308
Log P
3.822274
Molar Refractivity
68.5299
Polarizability
25.753864
Polar Surface Area
16.13
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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