Molecule

ID:48667

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃BrN₂
Molecular Mass
289.17042
Exact Mass
288.02621043
Charge
0
InChI
InChI=1S/C14H13BrN2/c15-13-5-6-14(16-9-13)17-8-7-11-3-1-2-4-12(11)10-17/h1-6,9H,7-8,10H2
InChIKey
GNLAIRZHEAKECW-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)N1CCc2c(C1)cccc2
Isomeric Smiles
N1(c2ncc(cc2)Br)Cc2c(CC1)cccc2
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.9408047
LogD (pH = 7.4)
3.9905143
Log P
3.991189
Molar Refractivity
74.1882
Polarizability
27.583803
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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