Molecule

ID:87386

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂BrNO₂
Molecular Mass
246.10108
Exact Mass
245.00514063
Charge
0
InChI
InChI=1S/C9H12BrNO2/c10-9-2-1-8(13-9)7-11-3-5-12-6-4-11/h1-2H,3-7H2
InChIKey
KNWZHIWPPIXAJQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(o1)CN1CCOCC1
Isomeric Smiles
o1c(ccc1CN1CCOCC1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.1094705
LogD (pH = 7.4)
1.2238256
Log P
1.2254969
Molar Refractivity
53.4709
Polarizability
20.850163
Polar Surface Area
25.61
Rotatable Bonds
2
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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