Molecule

ID:61703

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrClO
Molecular Mass
221.47894
Exact Mass
219.92905449
Charge
0
InChI
InChI=1S/C7H6BrClO/c1-10-7-4-5(9)2-3-6(7)8/h2-4H,1H3
InChIKey
CQGYLDZGJLVLMK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Cl)ccc1Br
Isomeric Smiles
COc1c(ccc(c1)Cl)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.188372
LogD (pH = 7.4)
3.188372
Log P
3.188372
Molar Refractivity
44.9488
Polarizability
17.636635
Polar Surface Area
9.23
Rotatable Bonds
1
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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