Molecule

ID:32307

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃
Molecular Mass
302.16434
Exact Mass
301.03135538
Charge
0
InChI
InChI=1S/C12H16BrNO3/c1-2-16-7-8-17-11-5-3-10(4-6-11)14-12(15)9-13/h3-6H,2,7-9H2,1H3,(H,14,15)
InChIKey
SESZUGGINYUMMG-UHFFFAOYSA-N
Canonic Smiles
CCOCCOc1ccc(cc1)NC(=O)CBr
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCCOCC)CBr
Calculated Properties
JChem
Acid pKa
14.174174
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0859563
LogD (pH = 7.4)
2.0859563
Log P
2.0859563
Molar Refractivity
70.913
Polarizability
26.713041
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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