Molecule

ID:32325

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄BrNO₃
Molecular Mass
288.13776
Exact Mass
287.01570531
Charge
0
InChI
InChI=1S/C11H14BrNO3/c1-15-5-6-16-10-4-2-3-9(7-10)13-11(14)8-12/h2-4,7H,5-6,8H2,1H3,(H,13,14)
InChIKey
FAYLBMGFYVODKJ-UHFFFAOYSA-N
Canonic Smiles
COCCOc1cccc(c1)NC(=O)CBr
Isomeric Smiles
C(=O)(Nc1cc(OCCOC)ccc1)CBr
Calculated Properties
JChem
Acid pKa
13.294207
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7291485
LogD (pH = 7.4)
1.7291479
Log P
1.7291485
Molar Refractivity
66.1644
Polarizability
24.90127
Polar Surface Area
47.56
Rotatable Bonds
6
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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