Molecule

ID:53405

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrNO₃
Molecular Mass
286.12188
Exact Mass
285.00005525
Charge
0
InChI
InChI=1S/C11H12BrNO3/c1-15-9-4-2-8(3-5-9)13-7-10(6-12)16-11(13)14/h2-5,10H,6-7H2,1H3
InChIKey
RZUIXWZEMZSSDT-UHFFFAOYSA-N
Canonic Smiles
BrCC1CN(C(=O)O1)c1ccc(cc1)OC
Isomeric Smiles
C1(=O)N(c2ccc(cc2)OC)CC(O1)CBr
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2748692
LogD (pH = 7.4)
2.2748694
Log P
2.2748694
Molar Refractivity
62.1517
Polarizability
24.199692
Polar Surface Area
38.77
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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