Molecule

ID:90161

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁BrN₂
Molecular Mass
239.11174
Exact Mass
238.01056036
Charge
0
InChI
InChI=1S/C10H11BrN2/c1-13(2)10(7-12)8-5-3-4-6-9(8)11/h3-6,10H,1-2H3
InChIKey
HYRRJFUQMCBRMD-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1ccccc1Br)N(C)C
Isomeric Smiles
Brc1c(cccc1)C(N(C)C)C#N
Calculated Properties
JChem
Acid pKa
14.05683
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.4257128
LogD (pH = 7.4)
2.431213
Log P
2.4312837
Molar Refractivity
57.0327
Polarizability
21.79779
Polar Surface Area
27.03
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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