Molecule

ID:56705

General Information
Structure
Molecular Formula
C₁₀H₉BrCl₂O₂
Molecular Mass
311.98726
Exact Mass
309.91629689
Charge
0
InChI
InChI=1S/C10H9BrCl2O2/c1-2-8(10(13)14)15-9-4-3-6(11)5-7(9)12/h3-5,8H,2H2,1H3
InChIKey
XFDLIJSJFHAWLE-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)Cl)Oc1ccc(cc1Cl)Br
Isomeric Smiles
O(c1c(cc(cc1)Br)Cl)C(C(=O)Cl)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.2909713
LogD (pH = 7.4)
4.2909713
Log P
4.2909713
Molar Refractivity
63.9098
Polarizability
25.212257
Polar Surface Area
26.3
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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