Molecule

ID:37188

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆BrNO₃
Molecular Mass
302.16434
Exact Mass
301.03135538
Charge
0
InChI
InChI=1S/C12H16BrNO3/c1-4-16-11-5-9(7-14-15)10(13)6-12(11)17-8(2)3/h5-8,15H,4H2,1-3H3/b14-7+
InChIKey
AKQFQYFSADETBO-VGOFMYFVSA-N
Canonic Smiles
CCOc1cc(/C=N/O)c(cc1OC(C)C)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)/C=N/O)OCC)OC(C)C
Calculated Properties
JChem
Acid pKa
8.139694
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.2777646
LogD (pH = 7.4)
3.2065067
Log P
3.2788289
Molar Refractivity
70.9289
Polarizability
26.982027
Polar Surface Area
51.05
Rotatable Bonds
5
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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