Molecule

ID:90547

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂BrNO₂
Molecular Mass
258.11178
Exact Mass
257.00514063
Charge
0
InChI
InChI=1S/C10H12BrNO2/c11-8-1-2-10(12-7-8)14-9-3-5-13-6-4-9/h1-2,7,9H,3-6H2
InChIKey
ZCTXTBRJCPHMEP-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(nc1)OC1CCOCC1
Isomeric Smiles
n1c(ccc(c1)Br)OC1CCOCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.922282
LogD (pH = 7.4)
1.9222982
Log P
1.9222984
Molar Refractivity
56.7761
Polarizability
22.155846
Polar Surface Area
31.35
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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