Molecule

ID:13211

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃BrN₂
Molecular Mass
277.15972
Exact Mass
276.02621043
Charge
0
InChI
InChI=1S/C13H13BrN2/c14-13-5-1-3-11(7-13)8-16-10-12-4-2-6-15-9-12/h1-7,9,16H,8,10H2
InChIKey
LCAPOFSYBHMXQD-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)CNCc1cccnc1
Isomeric Smiles
c1cncc(c1)CNCc1cc(ccc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.032364525
LogD (pH = 7.4)
1.6260355
Log P
2.807148
Molar Refractivity
69.3845
Polarizability
26.9067
Polar Surface Area
24.92
Rotatable Bonds
4
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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