Molecule

ID:56885

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂BrClO₃
Molecular Mass
307.56818
Exact Mass
305.96583392
Charge
0
InChI
InChI=1S/C11H12BrClO3/c1-6(2)16-10-5-8(12)7(11(13)14)4-9(10)15-3/h4-6H,1-3H3
InChIKey
PWIDZGQDTFSWSS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C(=O)Cl)c(cc1OC(C)C)Br
Isomeric Smiles
c1(c(cc(c(c1)Br)C(=O)Cl)OC)OC(C)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3909514
LogD (pH = 7.4)
3.3909514
Log P
3.3909514
Molar Refractivity
66.8893
Polarizability
25.755821
Polar Surface Area
35.53
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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