Molecule

ID:78202

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO
Molecular Mass
242.11238
Exact Mass
241.01022601
Charge
0
InChI
InChI=1S/C10H12BrNO/c11-9-1-3-10(4-2-9)12-5-7-13-8-6-12/h1-4H,5-8H2
InChIKey
UJTKZWNRUPTHSB-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)N1CCOCC1
Isomeric Smiles
N1(c2ccc(cc2)Br)CCOCC1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.6315293
LogD (pH = 7.4)
2.6315417
Log P
2.631542
Molar Refractivity
57.1839
Polarizability
21.581423
Polar Surface Area
12.47
Rotatable Bonds
1
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
References
Bioactivity
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