Molecule

ID:52933

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrN
Molecular Mass
214.10228
Exact Mass
213.01531139
Charge
0
InChI
InChI=1S/C9H12BrN/c1-9(2,11)7-3-5-8(10)6-4-7/h3-6H,11H2,1-2H3
InChIKey
IQKKTIWXHJDLFL-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)Br)(N)C
Isomeric Smiles
c1(ccc(cc1)C(C)(N)C)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.4508116
LogD (pH = 7.4)
0.15865505
Log P
2.5649185
Molar Refractivity
51.2112
Polarizability
20.076935
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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