Molecule

ID:32654

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅BBrNO₂
Molecular Mass
283.9573
Exact Mass
283.03792113
Charge
0
InChI
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h5-7H,1-4H3
InChIKey
MEGBELYYUPCOIQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
Isomeric Smiles
c1c(ccc(n1)Br)B1OC(C(O1)(C)C)(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.777798
LogD (pH = 7.4)
3.7778
Log P
3.7778
Molar Refractivity
62.0212
Polarizability
25.936071
Polar Surface Area
31.35
Rotatable Bonds
1
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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