Molecule

ID:32309

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₆BrNO₃
Molecular Mass
350.20714
Exact Mass
349.03135538
Charge
0
InChI
InChI=1S/C16H16BrNO3/c17-12-16(19)18-14-8-4-5-9-15(14)21-11-10-20-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,18,19)
InChIKey
XCUKOCSCCMSUKB-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1ccccc1OCCOc1ccccc1
Isomeric Smiles
N(c1c(OCCOc2ccccc2)cccc1)C(=O)CBr
Calculated Properties
JChem
Acid pKa
12.125603
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4201734
LogD (pH = 7.4)
3.4201658
Log P
3.4201736
Molar Refractivity
85.6731
Polarizability
32.51966
Polar Surface Area
47.56
Rotatable Bonds
7
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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