Molecule

ID:25863

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂BrClO₃
Molecular Mass
355.61098
Exact Mass
353.96583392
Charge
0
InChI
InChI=1S/C15H12BrClO3/c1-19-14-4-2-10(8-18)6-11(14)9-20-15-5-3-12(17)7-13(15)16/h2-8H,9H2,1H3
InChIKey
QKLGHQKRSSQYPP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1COc1ccc(cc1Br)Cl)C=O
Isomeric Smiles
c1(c(ccc(c1)C=O)OC)COc1c(cc(cc1)Cl)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.467676
LogD (pH = 7.4)
4.467676
Log P
4.467676
Molar Refractivity
82.6086
Polarizability
31.555143
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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