Molecule

ID:54608

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈BrNO₃
Molecular Mass
304.18022
Exact Mass
303.04700544
Charge
0
InChI
InChI=1S/C12H18BrNO3/c1-12(2,3)17-6-5-16-11-10(15-4)7-9(13)8-14-11/h7-8H,5-6H2,1-4H3
InChIKey
MPSRRQWBBJHLDR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cnc1OCCOC(C)(C)C
Isomeric Smiles
c1(cnc(c(c1)OC)OCCOC(C)(C)C)Br
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.8104131
LogD (pH = 7.4)
2.810425
Log P
2.810425
Molar Refractivity
69.6129
Polarizability
27.231764
Polar Surface Area
40.58
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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