Molecule

ID:83379

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrN
Molecular Mass
228.12886
Exact Mass
227.03096145
Charge
0
InChI
InChI=1S/C10H14BrN/c1-7-5-9(11)6-8(2)10(7)12(3)4/h5-6H,1-4H3
InChIKey
NDDKEDQKCHIHMI-UHFFFAOYSA-N
Canonic Smiles
CN(c1c(C)cc(cc1C)Br)C
Isomeric Smiles
N(c1c(cc(cc1C)Br)C)(C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.7779014
LogD (pH = 7.4)
3.8754876
Log P
3.8768852
Molar Refractivity
58.1918
Polarizability
21.39603
Polar Surface Area
3.24
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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