Molecule

ID:78490

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄BrN
Molecular Mass
228.12886
Exact Mass
227.03096145
Charge
0
InChI
InChI=1S/C10H14BrN/c1-10(2,3)7-4-5-9(12)8(11)6-7/h4-6H,12H2,1-3H3
InChIKey
OLKYFBNIFKQRIZ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1Br)C(C)(C)C
Isomeric Smiles
Nc1c(cc(cc1)C(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.453349
LogD (pH = 7.4)
3.4580684
Log P
3.4581287
Molar Refractivity
57.0471
Polarizability
21.471952
Polar Surface Area
26.02
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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