Molecule

ID:84947

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₅BrO₃
Molecular Mass
359.2139
Exact Mass
358.02045634
Charge
0
InChI
InChI=1S/C18H15BrO3/c1-13-7-9-14(10-8-13)16-11-17(20)22-18(12-19,21-16)15-5-3-2-4-6-15/h2-11H,12H2,1H3
InChIKey
RHHCEDPJAOFKRT-UHFFFAOYSA-N
Canonic Smiles
BrCC1(OC(=O)C=C(O1)c1ccc(cc1)C)c1ccccc1
Isomeric Smiles
O1C(=CC(=O)OC1(c1ccccc1)CBr)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.351134
LogD (pH = 7.4)
5.351134
Log P
5.351134
Molar Refractivity
89.3293
Polarizability
34.069054
Polar Surface Area
35.53
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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