Molecule

ID:58348

General Information
Structure
Molecular Formula
C₁₂H₁₂BrNO
Molecular Mass
266.13378
Exact Mass
265.01022601
Charge
0
InChI
InChI=1S/C12H12BrNO/c13-9-4-6-10(7-5-9)14-11-2-1-3-12(15)8-11/h4-8,14H,1-3H2
InChIKey
OIYDLSQLSNJTKL-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCC(=C1)Nc1ccc(cc1)Br
Isomeric Smiles
C1CCC(=CC1=O)Nc1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
17.41137
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8623161
LogD (pH = 7.4)
2.8623178
Log P
2.8623178
Molar Refractivity
67.0003
Polarizability
24.366474
Polar Surface Area
29.1
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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