Molecule

ID:36082

General Information
Structure
Molecular Formula
C₁₂H₁₂BrNO
Molecular Mass
266.13378
Exact Mass
265.01022601
Charge
0
InChI
InChI=1S/C12H12BrNO/c1-8(6-13)12(15)10-7-14-11-5-3-2-4-9(10)11/h2-5,7-8,14H,6H2,1H3
InChIKey
JTWUXTPDINXFJR-UHFFFAOYSA-N
Canonic Smiles
BrCC(C(=O)c1c[nH]c2c1cccc2)C
Isomeric Smiles
c1cc2c(cc1)c(c[nH]2)C(=O)C(CBr)C
Calculated Properties
JChem
Acid pKa
13.320813
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1324935
LogD (pH = 7.4)
3.132493
Log P
3.1324935
Molar Refractivity
64.5579
Polarizability
25.541428
Polar Surface Area
32.86
Rotatable Bonds
3
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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