Molecule

ID:37196

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrNO₂
Molecular Mass
284.14906
Exact Mass
283.02079069
Charge
0
InChI
InChI=1S/C12H14BrNO2/c1-4-15-11-5-9(7-14)10(13)6-12(11)16-8(2)3/h5-6,8H,4H2,1-3H3
InChIKey
OYKDJPYSTKYZSE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C#N)c(cc1OC(C)C)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C#N)OCC)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.4129431
LogD (pH = 7.4)
3.4129431
Log P
3.4129431
Molar Refractivity
66.2448
Polarizability
25.528782
Polar Surface Area
42.25
Rotatable Bonds
4
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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