Molecule

ID:56677

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrCl₂O₂
Molecular Mass
297.96068
Exact Mass
295.90064682
Charge
0
InChI
InChI=1S/C9H7BrCl2O2/c1-5(9(12)13)14-8-3-2-6(10)4-7(8)11/h2-5H,1H3
InChIKey
HHUKKTDKFVCCRU-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)C(Oc1ccc(cc1Cl)Br)C
Isomeric Smiles
O(c1c(cc(cc1)Br)Cl)C(C(=O)Cl)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.768449
LogD (pH = 7.4)
3.768449
Log P
3.768449
Molar Refractivity
59.3858
Polarizability
23.413786
Polar Surface Area
26.3
Rotatable Bonds
3
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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