Molecule

ID:26096

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅BrO₃
Molecular Mass
287.1497
Exact Mass
286.02045634
Charge
0
InChI
InChI=1S/C12H15BrO3/c1-4-15-11-5-9(7-14)10(13)6-12(11)16-8(2)3/h5-8H,4H2,1-3H3
InChIKey
INWGJALHGYWTSF-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)c(cc1OC(C)C)Br
Isomeric Smiles
c1(cc(c(cc1OCC)C=O)Br)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.269349
LogD (pH = 7.4)
3.269349
Log P
3.269349
Molar Refractivity
67.1072
Polarizability
25.615025
Polar Surface Area
35.53
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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