Molecule

ID:56932

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈BrCl₃O₂
Molecular Mass
394.47512
Exact Mass
391.87732454
Charge
0
InChI
InChI=1S/C14H8BrCl3O2/c15-9-2-4-13(10(6-9)14(18)19)20-7-8-1-3-11(16)12(17)5-8/h1-6H,7H2
InChIKey
BCBWFQFTABESPU-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)C(=O)Cl)OCc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1(cc(c(cc1)OCc1cc(c(cc1)Cl)Cl)C(=O)Cl)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.7078023
LogD (pH = 7.4)
5.7078023
Log P
5.7078023
Molar Refractivity
85.4809
Polarizability
32.931137
Polar Surface Area
26.3
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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