Molecule

ID:84146

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₃
Molecular Mass
288.13776
Exact Mass
287.01570531
Charge
0
InChI
InChI=1S/C11H14BrNO3/c1-15-8-3-4-10(16-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5-6H2,1-2H3,(H,13,14)
InChIKey
XXHULZYCZBEATA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1NC(=O)CCBr)OC
Isomeric Smiles
N(c1cc(ccc1OC)OC)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
12.214268
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8554654
LogD (pH = 7.4)
1.8554591
Log P
1.8554654
Molar Refractivity
66.2835
Polarizability
24.882786
Polar Surface Area
47.56
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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