Molecule

ID:87926

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN
Molecular Mass
214.10228
Exact Mass
213.01531139
Charge
0
InChI
InChI=1S/C9H12BrN/c1-11(2)7-8-5-3-4-6-9(8)10/h3-6H,7H2,1-2H3
InChIKey
ZPZPSZZVDFMNQS-UHFFFAOYSA-N
Canonic Smiles
CN(Cc1ccccc1Br)C
Isomeric Smiles
N(Cc1c(cccc1)Br)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
0.9717511
LogD (pH = 7.4)
2.4670546
Log P
2.6833951
Molar Refractivity
52.2235
Polarizability
20.078568
Polar Surface Area
3.24
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
No Data Available
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Molecule Details
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References
Bioactivity
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